ChemFOnt: Showing chemical card for 5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid (CFc000144619)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:22:53 UTC

Chemfont ID

CFc000144619

Molecule Identification

Common Name

5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid

Definition

5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on 5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5,8-Dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylate	Generator
5,8-Dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulphooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylate	Generator
5,8-Dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulphooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid	Generator

Chemical Formula

C₃₀H₃₉N₃O₁₁S

Average Molecular Weight

649.71

Monoisotopic Molecular Weight

649.230530262

IUPAC Name

5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid

Traditional Name

5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(OS(O)(=O)=O)C(O)=NC1C(OC2=CC=C(CC(N=C(O)C(CC3=CC(O)=CC=C3)N=C1O)C(O)=O)C=C2)C(C)C

InChI Identifier

InChI=1S/C30H39N3O11S/c1-16(2)12-24(44-45(40,41)42)28(36)33-25-26(17(3)4)43-21-10-8-18(9-11-21)14-23(30(38)39)32-27(35)22(31-29(25)37)15-19-6-5-7-20(34)13-19/h5-11,13,16-17,22-26,34H,12,14-15H2,1-4H3,(H,31,37)(H,32,35)(H,33,36)(H,38,39)(H,40,41,42)

InChI Key

QMIHVPRRXFRMGG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Cyclic carboximidic acid
Organic sulfuric acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboximidic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Carboximidic acid
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.054 g/L	ALOGPS
logP	1.47	ALOGPS
logP	-0.5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-8.2	ChemAxon
pKa (Strongest Basic)	15.01	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	228.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	160.34 m³·mol⁻¹	ChemAxon
Polarizability	63.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0164211

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid (CFc000144619)

MOL for CFc000144619 (5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

3D MOL for CFc000144619 (5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

3D SDF for CFc000144619 (5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

3D-SDF for CFc000144619 (5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

PDB for CFc000144619 (5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

3D PDB for CFc000144619 (5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

SMILES for CFc000144619 (5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

INCHI for CFc000144619 (5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

Structure for CFc000144619 (5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

3D Structure for CFc000144619 (5,8-dihydroxy-4-{[1-hydroxy-4-methyl-2-(sulfooxy)pentylidene]amino}-7-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)