ChemFOnt: Showing chemical card for 19-Methoxypomolic acid 3-arabinoside (CFc000015446)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:04:37 UTC

Chemfont ID

CFc000015446

Molecule Identification

Common Name

19-Methoxypomolic acid 3-arabinoside

Definition

19-Methoxypomolic acid 3-arabinoside is found in green vegetables. 19-Methoxypomolic acid 3-arabinoside is a constituent of Dendrocalamus strictus (male bamboo)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
19-Methoxypomolate 3-arabinoside	Generator
Methyl 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₃₆H₅₈O₈

Average Molecular Weight

618.8409

Monoisotopic Molecular Weight

618.413168832

IUPAC Name

methyl 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

methyl 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

243470-00-0

SMILES

COC(=O)C12CCC(C)C(C)(O)C1C1=CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)CC2

InChI Identifier

InChI=1S/C36H58O8/c1-20-11-16-36(30(40)42-8)18-17-33(5)21(28(36)35(20,7)41)9-10-24-32(4)14-13-25(31(2,3)23(32)12-15-34(24,33)6)44-29-27(39)26(38)22(37)19-43-29/h9,20,22-29,37-39,41H,10-19H2,1-8H3

InChI Key

ZCWVJVNYHGWIEF-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
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034374)

Source

Endogenous

Endogenous (HMDB: HMDB0034374)

Plant

Plant (HMDB: HMDB0034374)

Animal

Animal (HMDB: HMDB0034374)

Exogenous

Food

Food (HMDB: HMDB0034374)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0034374)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034374)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034374)

Lipid metabolism pathway (HMDB: HMDB0034374)

Cellular process

Cell signaling (HMDB: HMDB0034374)

Biochemical process

Lipid transport (HMDB: HMDB0034374)

Role

Biological role

Energy source (HMDB: HMDB0034374)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034374)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0043 g/L	ALOGPS
logP	4.93	ALOGPS
logP	4.35	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	166.52 m³·mol⁻¹	ChemAxon
Polarizability	71.07 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034374

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012748

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

73211588

PDB ID

Not Available

ChEBI ID

176242

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 19-Methoxypomolic acid 3-arabinoside (CFc000015446)

MOL for CFc000015446 (19-Methoxypomolic acid 3-arabinoside)

3D MOL for CFc000015446 (19-Methoxypomolic acid 3-arabinoside)

3D SDF for CFc000015446 (19-Methoxypomolic acid 3-arabinoside)

3D-SDF for CFc000015446 (19-Methoxypomolic acid 3-arabinoside)

PDB for CFc000015446 (19-Methoxypomolic acid 3-arabinoside)

3D PDB for CFc000015446 (19-Methoxypomolic acid 3-arabinoside)

SMILES for CFc000015446 (19-Methoxypomolic acid 3-arabinoside)

INCHI for CFc000015446 (19-Methoxypomolic acid 3-arabinoside)

Structure for CFc000015446 (19-Methoxypomolic acid 3-arabinoside)

3D Structure for CFc000015446 (19-Methoxypomolic acid 3-arabinoside)