Summary

IMPPAT Phytochemical identifier: IMPHY012477

Phytochemical name: 15-Hydroxy-12,13-epoxyabiet-8-ene-7,11-dione

Synonymous chemical names:
callicarpone

External chemical identifiers:
CID:271303

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Chemical structure information

SMILES:
O=C1CC2C(C)(C)CCCC2(C2=C1CC1(OC1C2=O)C(O)(C)C)C

InChI:
InChI=1S/C20H28O4/c1-17(2)7-6-8-19(5)13(17)9-12(21)11-10-20(18(3,4)23)16(24-20)15(22)14(11)19/h13,16,23H,6-10H2,1-5H3

InChIKey:
USEISAATSWUIGG-UHFFFAOYSA-N

DeepSMILES:
O=CCCCC)C)CCCC6C=C%10CCOC3C7=O))))CO)C)C))))))C

Functional groups:
CC(=O)C1=C(C)C(=O)C2OC2(C)C1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2C2=C1CC1OC1C2=O

Scaffold Graph/Node level:
OC1CC2CCCCC2C2C(O)C3OC3CC12

Scaffold Graph level:
CC1CC2CCCCC2C2C(C)C3CC3CC12

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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: 2.948

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Chemical structure download