IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Bharangin
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY005799
Phytochemical name:
Bharangin
Synonymous chemical names:
bharangin, quinonemethide (bharangin)
External chemical identifiers:
CID:194464
,
ChEMBL:CHEMBL1807756
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
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
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
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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