Summary

IMPPAT Phytochemical identifier: IMPHY014231

Phytochemical name: 2-[(1R,2S,5S,6S,9Z,10R)-1,6-Dihydroxy-6-methyl-10-(3-hydroxypropyl)-2-[(2E,4E)-5,9-dimethyl-1-methylene-2,4,8-decatrienyl]spiro[4.5]decan-9-ylidene]propanal

Synonymous chemical names:
(+)-(6r,10s, 11s,14s, 2r)-26-hydroxy-15-methylidenespiroirid-16-enal

External chemical identifiers:
CID:11969876, ChEMBL:CHEMBL508878, ZINC:ZINC000005891278

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Chemical structure information

SMILES:
OCCC[C@@H]1/C(=C(C=O)/C)/CC[C@]([C@]21CC[C@H]([C@H]2O)C(=C)/C=C/C=C(/CCC=C(C)C)C)(C)O

InChI:
InChI=1S/C30H46O4/c1-21(2)10-7-11-22(3)12-8-13-23(4)26-16-18-30(28(26)33)27(14-9-19-31)25(24(5)20-32)15-17-29(30,6)34/h8,10,12-13,20,26-28,31,33-34H,4,7,9,11,14-19H2,1-3,5-6H3/b13-8+,22-12+,25-24-/t26-,27+,28+,29-,30-/m0/s1

InChIKey:
CKYPHBIOFUNLLX-GUUGYBTRSA-N

DeepSMILES:
OCCC[C@@H]/C=CC=O))/C))/CC[C@][C@@]6CC[C@H][C@H]5O))C=C)/C=C/C=C/CCC=CC)C)))))C))))))))))C)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2(CCCC2)C1

Scaffold Graph/Node level:
CC1CCCC2(CCCC2)C1

Scaffold Graph level:
CC1CCCC2(CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 3.563

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Chemical structure download