Summary

IMPPAT Phytochemical identifier: IMPHY006000

Phytochemical name: Taxusabietane A

Synonymous chemical names:
3-oxocryptojaponol

External chemical identifiers:
CID:76330776, ChEMBL:CHEMBL2282012, ZINC:ZINC000014774392

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Chemical structure information

SMILES:
COc1c(O)c2c(cc1C(C)C)C(=O)C[C@@H]1[C@]2(C)CCC(=O)C1(C)C

InChI:
InChI=1S/C21H28O4/c1-11(2)12-9-13-14(22)10-15-20(3,4)16(23)7-8-21(15,5)17(13)18(24)19(12)25-6/h9,11,15,24H,7-8,10H2,1-6H3/t15-,21-/m0/s1

InChIKey:
YUGJHEXCGCZVTH-BTYIYWSLSA-N

DeepSMILES:
COccO)cccc6CC)C))))C=O)C[C@@H][C@]6C)CCC=O)C6C)C

Functional groups:
CC(C)=O, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2c3ccccc3C(=O)CC2C1

Scaffold Graph/Node level:
OC1CCC2C(C1)CC(O)C1CCCCC12

Scaffold Graph level:
CC1CCC2C(C1)CC(C)C1CCCCC12

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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: Abietane diterpenoids, Podocarpane diterpenoids

NP-Likeness score: 2.568

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Chemical structure download