ChemFOnt: Showing chemical card for Rotundic acid (CFc000236840)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:09:42 UTC

Chemfont ID

CFc000236840

Molecule Identification

Common Name

Rotundic acid

Definition

Rotundic acid, also known as rotundate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Rotundic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Rotundate	Generator

Chemical Formula

C₃₀H₄₈O₅

Average Molecular Weight

488.6991

Monoisotopic Molecular Weight

488.350174646

IUPAC Name

1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

20137-37-5

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)

InChI Key

YLHQFGOOMKJFLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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 (HMDB: HMDB0257316)

Food

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0083 g/L	ALOGPS
logP	4.91	ALOGPS
logP	4.06	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.08 m³·mol⁻¹	ChemAxon
Polarizability	56.63 Å³	ChemAxon
Number of Rings	5	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

HMDB0257316

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013704

KNApSAcK ID

C00031198

Chemspider ID

22370425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12315074

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Rotundic acid (CFc000236840)

MOL for CFc000236840 (Rotundic acid)

3D MOL for CFc000236840 (Rotundic acid)

3D SDF for CFc000236840 (Rotundic acid)

3D-SDF for CFc000236840 (Rotundic acid)

PDB for CFc000236840 (Rotundic acid)

3D PDB for CFc000236840 (Rotundic acid)

SMILES for CFc000236840 (Rotundic acid)

INCHI for CFc000236840 (Rotundic acid)

Structure for CFc000236840 (Rotundic acid)

3D Structure for CFc000236840 (Rotundic acid)