Summary

IMPPAT Phytochemical identifier: IMPHY015206

Phytochemical name: 1beta-Hydroxymanoyl oxide

Synonymous chemical names:
1β-hydroxymanoyl oxide

External chemical identifiers:
CID:102283535, ZINC:ZINC000238755880

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Chemical structure information

SMILES:
C=C[C@@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)[C@H](O)CCC1(C)C

InChI:
InChI=1S/C20H34O2/c1-7-18(4)12-8-15-19(5,22-18)13-9-14-17(2,3)11-10-16(21)20(14,15)6/h7,14-16,21H,1,8-13H2,2-6H3/t14-,15-,16+,18-,19+,20-/m0/s1

InChIKey:
UYLPLVBAMRCOAY-XLQBFBSWSA-N

DeepSMILES:
C=C[C@@]C)CC[C@H][C@@]O6)C)CC[C@@H][C@]6C)[C@H]O)CCC6C)C

Functional groups:
C=CC, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1OCCCC12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1OCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids, Norlabdane diterpenoids

NP-Likeness score: 3.387

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Chemical structure download