Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017911

Phytochemical name: (2S)-2,5,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

Synonymous chemical names:
(2S)-2,5,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

External chemical identifiers:
CID:CID_76959905

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Chemical structure information

SMILES:
C[C@@H](CCC[C@H](CCCC(C)C)C)CCC[C@@]1(C)CCc2c(O1)c(C)cc(c2C)O

InChI:
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m0/s1

InChIKey:
WGVKWNUPNGFDFJ-VPYPWEPUSA-N

DeepSMILES:
C[C@@H]CCC[C@H]CCCCC)C)))))C)))))CCC[C@@]C)CCccO6)cC)ccc6C))O

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCO2

Scaffold Graph/Node level:
C1CCC2OCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Quinone and hydroquinone lipids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Prenyl quinone meroterpenoids

NP-Likeness score: 1.61

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Chemical structure download