Summary

IMPPAT Phytochemical identifier: IMPHY005009

Phytochemical name: [6]-Gingerdiol 3,5-diacetate

Synonymous chemical names:
(3r,5s)-3,5-diacetoxy-1-(4-hydroxy-3-methoxyphenyl)decane

External chemical identifiers:
CID:5317587, ChEBI:169730, SureChEMBL:SCHEMBL8236669, MolPort-039-338-729

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Chemical structure information

SMILES:
CCCCCC(OC(=O)C)CC(OC(=O)C)CCc1ccc(c(c1)OC)O

InChI:
InChI=1S/C21H32O6/c1-5-6-7-8-18(26-15(2)22)14-19(27-16(3)23)11-9-17-10-12-20(24)21(13-17)25-4/h10,12-13,18-19,24H,5-9,11,14H2,1-4H3

InChIKey:
PXBFKEHWQRAQQD-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)C)))CCOC=O)C)))CCcccccc6)OC)))O

Functional groups:
COC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP-Likeness score: 1.428

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Chemical structure download