Summary

IMPPAT Phytochemical identifier: IMPHY006902

Phytochemical name: (Z)-2-[2-[(1R,2R,3aS,8aS)-1,3a-bis(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8a-hexahydroazulen-1-yl]ethyl]but-2-ene-1,4-diol

Synonymous chemical names:
portulol

External chemical identifiers:
CID:102239975, ZINC:ZINC000095914510

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Chemical structure information

SMILES:
OC/C=C(/CC[C@@]1(CO)[C@H](C)C[C@]2([C@@H]1CCC=C(C2)C)CO)CO

InChI:
InChI=1S/C20H34O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,16,18,21-24H,3,5-6,8-14H2,1-2H3/b17-7-/t16-,18+,19+,20-/m1/s1

InChIKey:
FCKGLSONUYBLLE-OHWVBOLFSA-N

DeepSMILES:
OC/C=C/CC[C@@]CO))[C@H]C)C[C@][C@@H]5CCC=CC7)C))))))CO))))))))CO

Functional groups:
C/C=C(/C)C, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2CCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 3.329

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Chemical structure download