Summary

IMPPAT Phytochemical identifier: IMPHY015143

Phytochemical name: 11alpha-Hydroxymanoyl oxide

Synonymous chemical names:
11α-hydroxymanoyl oxide

External chemical identifiers:
CID:102283534, ZINC:ZINC000015168613

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Chemical structure information

SMILES:
C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C

InChI:
InChI=1S/C20H34O2/c1-7-18(4)13-14(21)16-19(5)11-8-10-17(2,3)15(19)9-12-20(16,6)22-18/h7,14-16,21H,1,8-13H2,2-6H3/t14-,15+,16-,18+,19+,20-/m1/s1

InChIKey:
AMGQEODMUQXGFV-FCZHJMSUSA-N

DeepSMILES:
C=C[C@@]C)C[C@@H]O)[C@H][C@@]O6)C)CC[C@@H][C@]6C)CCCC6C)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

NP-Likeness score: 3.451

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Chemical structure download