ChemFOnt: Showing chemical card for 2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid (CFc000237872)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:36 UTC

Chemfont ID

CFc000237872

Molecule Identification

Common Name

2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid

Definition

2,5-bis[2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review very few articles have been published on 2,5-bis[2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,5-Bis[2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoate	Generator

Chemical Formula

C₅₁H₆₈N₂O₁₀

Average Molecular Weight

869.109

Monoisotopic Molecular Weight

868.487396398

IUPAC Name

2,5-bis[2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid

Traditional Name

2,5-bis[2-(4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-3H,4H,9H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC1(C)OC2=C3CN(C(CCCN4CC5=C(C=C(O)C6=C5OC(C)(CCC=C(C)CCC=C(C)C)C(O)C6)C4=O)C(O)=O)C(=O)C3=CC(O)=C2CC1O

InChI Identifier

InChI=1S/C51H68N2O10/c1-30(2)14-9-16-32(5)18-11-21-50(7)43(56)26-36-41(54)24-34-38(45(36)62-50)28-52(47(34)58)23-13-20-40(49(60)61)53-29-39-35(48(53)59)25-42(55)37-27-44(57)51(8,63-46(37)39)22-12-19-33(6)17-10-15-31(3)4/h14-15,18-19,24-25,40,43-44,54-57H,9-13,16-17,20-23,26-29H2,1-8H3,(H,60,61)

InChI Key

CRNDCHORWGDFGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Alpha-amino acid or derivatives
Aromatic monoterpenoid
Chromane
Benzopyran
1-benzopyran
Monoterpenoid
Isoindolone
Indole
Isoindoline
Isoindole
Isoindole or derivatives
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Tertiary carboxylic acid amide
Lactam
Secondary alcohol
Carboxamide group
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	5.57	ALOGPS
logP	8.23	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	177.3 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	248.94 m³·mol⁻¹	ChemAxon
Polarizability	99.13 Å³	ChemAxon
Number of Rings	6	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

HMDB0258348

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74022634

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid (CFc000237872)

MOL for CFc000237872 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

3D MOL for CFc000237872 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

3D SDF for CFc000237872 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

3D-SDF for CFc000237872 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

PDB for CFc000237872 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

3D PDB for CFc000237872 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

SMILES for CFc000237872 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

INCHI for CFc000237872 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

Structure for CFc000237872 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)

3D Structure for CFc000237872 (2,5-Bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid)