ChemFOnt: Showing chemical card for (2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid (CFc000149979)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:32:17 UTC

Chemfont ID

CFc000149979

Molecule Identification

Common Name

(2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid

Definition

(2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on (2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate	Generator
(2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulphooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate	Generator
(2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulphooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid	Generator

Chemical Formula

C₃₉H₄₀O₁₇S

Average Molecular Weight

812.79

Monoisotopic Molecular Weight

812.198621002

IUPAC Name

(2Z,4E,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid

Traditional Name

(2Z,4E,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\[H])=C(/C)C([H])=C([H])C(\[H])=C(\C)C(O)=O)/C(/[H])=C(\C)/C(/[H])=C(/[H])\C(\[H])=C(/C)OC(=O)CC1OC(C(OS(O)(=O)=O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O

InChI Identifier

InChI=1S/C39H40O17S/c1-19(11-7-13-21(3)39(48)49)9-5-6-10-20(2)12-8-14-22(4)53-30(43)18-29-34(45)36(47)38(56-57(50,51)52)37(55-29)31-26(42)17-28-32(35(31)46)33(44)23-15-24(40)25(41)16-27(23)54-28/h5-17,29,34,36-38,40-42,45-47H,18H2,1-4H3,(H,48,49)(H,50,51,52)/b6-5+,11-7+,12-8-,19-9+,20-10+,21-13-,22-14+

InChI Key

HHYSKJMNFZLKPR-DHTZXLIPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Phenolic glycoside
Xanthone
Xanthene
Long-chain fatty acid
Dibenzopyran
Sulfated fatty acid
Glycosyl compound
Chromone
C-glycosyl compound
1-benzopyran
Benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Methyl-branched fatty acid
Pyranone
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Unsaturated fatty acid
Sulfate-ester
Sulfuric acid monoester
Pyran
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous acid
Organic sulfuric acid or derivatives
Enol ester
Secondary alcohol
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	0.031 g/L	ALOGPS
logP	3.74	ALOGPS
logP	2.21	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	284.11 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	208.77 m³·mol⁻¹	ChemAxon
Polarizability	82.98 Å³	ChemAxon
Number of Rings	4	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

HMDB0169571

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 (2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid (CFc000149979)

MOL for CFc000149979 ((2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid)

3D MOL for CFc000149979 ((2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid)

3D SDF for CFc000149979 ((2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid)

3D-SDF for CFc000149979 ((2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid)

PDB for CFc000149979 ((2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid)

3D PDB for CFc000149979 ((2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid)

SMILES for CFc000149979 ((2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid)

INCHI for CFc000149979 ((2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid)

Structure for CFc000149979 ((2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid)

3D Structure for CFc000149979 ((2Z,6E,8E,10E,12Z,14E)-15-({2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoic acid)