Summary

IMPPAT Phytochemical identifier: IMPHY013050

Phytochemical name: Daturabietatriene

Synonymous chemical names:
daturabietatriene

External chemical identifiers:
CID:11392488, ChEMBL:CHEMBL601734, ZINC:ZINC000014410699, MolPort-035-705-840

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Chemical structure information

SMILES:
OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C

InChI:
InChI=1S/C20H30O2/c1-18(2,22)15-7-8-16-14(12-15)6-9-17-19(3,13-21)10-5-11-20(16,17)4/h7-8,12,17,21-22H,5-6,9-11,13H2,1-4H3/t17-,19-,20+/m0/s1

InChIKey:
FKCPLBHSZGVMNG-YSIASYRMSA-N

DeepSMILES:
OC[C@]C)CCC[C@][C@H]6CCcc6cccc6)CO)C)C))))))))))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC1CCCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

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: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids

NP-Likeness score: 2.22

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Chemical structure download