Summary

IMPPAT Phytochemical identifier: IMPHY006946

Phytochemical name: (1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulen-4a-ol

Synonymous chemical names:
palustrol

External chemical identifiers:
CID:9794494, ZINC:ZINC000033961971, MolPort-039-338-383

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Chemical structure information

SMILES:
C[C@@H]1CC[C@]2([C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@H]2C)O

InChI:
InChI=1S/C15H26O/c1-9-7-8-15(16)10(2)5-6-11-13(12(9)15)14(11,3)4/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12+,13-,15+/m1/s1

InChIKey:
QWRTXOOFEHOROQ-BFWDZPHWSA-N

DeepSMILES:
C[C@@H]CC[C@][C@@H]5[C@H][C@H]C3C)C))CC[C@@H]7C)))))))O

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCCC2C2CC2C1

Scaffold Graph/Node level:
C1CC2CCCC2C2CC2C1

Scaffold Graph level:
C1CC2CCCC2C2CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Aromadendrane sesquiterpenoids

NP-Likeness score: 3.068

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Chemical structure download