ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid (CFc000162169)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:52:00 UTC

Chemfont ID

CFc000162169

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0,.0,.0,.0,]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₂₁NO₁₀

Average Molecular Weight

495.44

Monoisotopic Molecular Weight

495.11654588

IUPAC Name

3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0^{2,6}.0^{8,21}.0^{14,22}.0^{15,20}]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0^{2,6}.0^{8,21}.0^{14,22}.0^{15,20}]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2C(=O)N3CCC4=CC5=C(OCO5)C5=C4C3=C2C2=CC=CC=C52)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C25H21NO10/c27-17-18(28)22(24(31)32)36-25(19(17)29)35-21-15-11-4-2-1-3-10(11)14-13-9(7-12-20(14)34-8-33-12)5-6-26(16(13)15)23(21)30/h1-4,7,17-19,21-22,25,27-29H,5-6,8H2,(H,31,32)

InChI Key

MLVOHVACXVXJLO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Phenanthrene
O-glucuronide
1-o-glucuronide
Benzoquinoline
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Quinoline
Naphthalene
Indole or derivatives
Benzodioxole
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Tertiary carboxylic acid amide
Secondary alcohol
Lactam
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	1.7 g/L	ALOGPS
logP	0.61	ALOGPS
logP	0.41	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	118.3 m³·mol⁻¹	ChemAxon
Polarizability	49.43 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0181761

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 3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid (CFc000162169)

MOL for CFc000162169 (3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000162169 (3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000162169 (3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000162169 (3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000162169 (3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000162169 (3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000162169 (3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000162169 (3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000162169 (3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000162169 (3,4,5-trihydroxy-6-({12-oxo-3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaen-13-yl}oxy)oxane-2-carboxylic acid)