Summary

IMPPAT Phytochemical identifier: IMPHY011244

Phytochemical name: (1S,4R,9R,10S,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one

Synonymous chemical names:
calliterpenone, calliterpenone (3-oxo-13β-kaurane-16α,17-diol)

External chemical identifiers:
CID:11616742, ZINC:ZINC000014654117, MolPort-047-483-764

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Chemical structure information

SMILES:
OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)C(=O)CC1)C

InChI:
InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14+,15-,18+,19+,20+/m1/s1

InChIKey:
MPDUJZZNNBJFAB-NBUFYSGYSA-N

DeepSMILES:
OC[C@@]O)C[C@]C[C@H]5CC[C@@H]6[C@@][C@@H]CC%10))CC)C)C=O)CC6)))))C

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC34CCC(CCC23)C4)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC34CCC(CCC23)C4)C1

Scaffold Graph level:
CC1CCC2C(CCC34CCC(CCC23)C4)C1

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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: 3.643

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Chemical structure download