Summary

IMPPAT Phytochemical identifier: IMPHY012581

Phytochemical name: Indigoferabietone

Synonymous chemical names:
indigoferabietone

External chemical identifiers:
CID:504479

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Chemical structure information

SMILES:
COC1=C(C(C)C)C(=O)C2=C(C1=O)C1(C)CCCC(C1=CC2OC(=O)C)(C)C

InChI:
InChI=1S/C23H30O5/c1-12(2)16-19(25)17-14(28-13(3)24)11-15-22(4,5)9-8-10-23(15,6)18(17)20(26)21(16)27-7/h11-12,14H,8-10H2,1-7H3

InChIKey:
KRHKKRFFQDNBIN-UHFFFAOYSA-N

DeepSMILES:
COC=CCC)C))C=O)C=CC6=O))CC)CCCCC6=CC%10OC=O)C))))))C)C

Functional groups:
CC=C(C)C, COC(C)=O, COC1=C(C)C(=O)C(C)=C(C)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C2=C1CC=C1CCCCC12

Scaffold Graph/Node level:
OC1CCC(O)C2C1CCC1CCCCC12

Scaffold Graph level:
CC1CCC(C)C2C1CCC1CCCCC12

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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: 2.535

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Chemical structure download