Summary

IMPPAT Phytochemical identifier: IMPHY014905

Phytochemical name: (13alpha,16beta)-Kauran-16-ol

Synonymous chemical names:
ent-kauran-16beta-ol

External chemical identifiers:
CID:12302786, ZINC:ZINC000100080945, SureChEMBL:SCHEMBL16335450

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Chemical structure information

SMILES:
C[C@@]1(O)C[C@]23C[C@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C

InChI:
InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18+,19-,20-/m1/s1

InChIKey:
FZSRMADKTOBCNT-IVPKFJTLSA-N

DeepSMILES:
C[C@@]O)C[C@@]C[C@H]5CC[C@@H]6[C@@][C@@H]CC%10))CC)C)CCC6)))))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

Scaffold Graph level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 3.275

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Chemical structure download