Summary

IMPPAT Phytochemical identifier: IMPHY013499

Phytochemical name: Isobharangin

Synonymous chemical names:
isobharangin

External chemical identifiers:
CID:56659753, ChEMBL:CHEMBL1807755, ZINC:ZINC000013480768

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Chemical structure information

SMILES:
O=C1C[C@]2(C)C3=C(O)C(=O)C(=CC3=CC=C2C([C@H]1O)(C)C)C(C)C

InChI:
InChI=1S/C20H24O4/c1-10(2)12-8-11-6-7-14-19(3,4)18(24)13(21)9-20(14,5)15(11)17(23)16(12)22/h6-8,10,18,23-24H,9H2,1-5H3/t18-,20-/m0/s1

InChIKey:
SJWCDFURBYTOML-ICSRJNTNSA-N

DeepSMILES:
O=CC[C@]C)C=CO)C=O)C=CC6=CC=C%10C[C@H]%14O))C)C)))))))CC)C

Functional groups:
CC(C)=O, CC1=CC=C2C=C(C)C(=O)C(O)=C2C1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=CC=C3CCC(=O)CC3C2=C1

Scaffold Graph/Node level:
OC1CCC2CCC3CCC(O)CC3C2C1

Scaffold Graph level:
CC1CCC2CCC3CCC(C)CC3C2C1

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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: Abeoabietane diterpenoids

NP-Likeness score: 2.65

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Chemical structure download