Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011697

Phytochemical name: Labd-14-en-2-one, 8,13-epoxy-, (13R)-

Synonymous chemical names:
2-keto-manoyl oxide

External chemical identifiers:
CID:CID_625784

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Chemical structure information

SMILES:
C=CC1(C)CCC2C(O1)(C)CCC1C2(C)CC(=O)CC1(C)C

InChI:
InChI=1S/C20H32O2/c1-7-18(4)10-8-16-19(5)13-14(21)12-17(2,3)15(19)9-11-20(16,6)22-18/h7,15-16H,1,8-13H2,2-6H3

InChIKey:
VYNOMUZYZAXYKN-UHFFFAOYSA-N

DeepSMILES:
C=CCC)CCCCO6)C)CCCC6C)CC=O)CC6C)C

Functional groups:
C=CC, COC, CC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CCC3OCCCC3C2C1

Scaffold Graph/Node level:
OC1CCC2CCC3OCCCC3C2C1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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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: 3.073

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Chemical structure download