ChemFOnt: Showing chemical card for [({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid (CFc000166499)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:59:46 UTC

Chemfont ID

CFc000166499

Molecule Identification

Common Name

Definition

[({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on [({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonate	Generator

Chemical Formula

C₄₀H₆₈O₈P₂

Average Molecular Weight

738.924

Monoisotopic Molecular Weight

738.438943146

IUPAC Name

Traditional Name

{[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC[C@@]1(C)C([H])(COP(O)(=O)OP(O)(O)=O)C1([H])C(\[H])=C(/C)CCC1([H])OC1(C)CC\C([H])=C(/C)CCC=C(C)C)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C40H68O8P2/c1-30(2)16-11-18-32(5)20-13-21-34(7)22-14-26-39(9)36(37(39)29-46-50(44,45)48-49(41,42)43)28-35(8)24-25-38-40(10,47-38)27-15-23-33(6)19-12-17-31(3)4/h16-17,20,22-23,28,36-38H,11-15,18-19,21,24-27,29H2,1-10H3,(H,44,45)(H2,41,42,43)/b32-20+,33-23+,34-22+,35-28+/t36?,37?,38?,39-,40?/m1/s1

InChI Key

MMCQQCGDHMCWJG-QTGKGKSMSA-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
Organic pyrophosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Oxirane
Dialkyl ether
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00046 g/L	ALOGPS
logP	6.62	ALOGPS
logP	10.42	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.82 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	211.7 m³·mol⁻¹	ChemAxon
Polarizability	84.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0186232

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 [({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid (CFc000166499)

MOL for CFc000166499 ([({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid)

3D MOL for CFc000166499 ([({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid)

3D SDF for CFc000166499 ([({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid)

3D-SDF for CFc000166499 ([({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid)

PDB for CFc000166499 ([({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid)

3D PDB for CFc000166499 ([({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid)

SMILES for CFc000166499 ([({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid)

INCHI for CFc000166499 ([({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid)

Structure for CFc000166499 ([({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid)

3D Structure for CFc000166499 ([({[(2R)-3-[(1E)-4-{3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-3-methyloxiran-2-yl}-2-methylbut-1-en-1-yl]-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid)