Summary

IMPPAT Phytochemical identifier: IMPHY005799

Phytochemical name: Bharangin

Synonymous chemical names:
bharangin, quinonemethide (bharangin)

External chemical identifiers:
CID:194464, ChEMBL:CHEMBL1807756

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Chemical structure information

SMILES:
O=C1CC(C)(C)C2=CC=C3C(=C(O)C(=O)C(=C3)C(C)C)C[C@@]2(O1)C

InChI:
InChI=1S/C20H24O4/c1-11(2)13-8-12-6-7-15-19(3,4)10-16(21)24-20(15,5)9-14(12)18(23)17(13)22/h6-8,11,23H,9-10H2,1-5H3/t20-/m0/s1

InChIKey:
HMJSIJZITOCLAD-FQEVSTJZSA-N

DeepSMILES:
O=CCCC)C)C=CC=CC=CO)C=O)C=C6)CC)C)))))C[C@@]7O%11)C

Functional groups:
CC(=O)OC, CC1=CC=C2C=C(C)C(=O)C(O)=C2CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=CC=C3CCC(=O)OC3CC2=C1

Scaffold Graph/Node level:
OC1CCC2CCC3CCC(O)OC3CC2C1

Scaffold Graph level:
CC1CCC2CCC3CCC(C)CC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Delta valerolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abeoabietane diterpenoids

NP-Likeness score: 1.995

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Chemical structure download