IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Floribundone 1
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY001914
Phytochemical name:
Floribundone 1
Synonymous chemical names:
floribundone 1
External chemical identifiers:
CID:11757663
,
ZINC:ZINC000085763068
,
MolPort-039-141-991
Chemical structure information
SMILES:
COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1c1c(OC)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O)O
InChI:
InChI=1S/C32H22O10/c1-11-5-13-21(16(33)7-11)30(38)23-15(28(13)36)9-19(41-3)26(32(23)40)25-20(42-4)10-18(35)24-27(25)29(37)14-6-12(2)8-17(34)22(14)31(24)39/h5-10,33-35,40H,1-4H3
InChIKey:
BJHQTGSKKZLDSE-UHFFFAOYSA-N
DeepSMILES:
COcccC=O)cccC)ccc6C=O)c%10cc%14ccOC))cccc6C=O)cccC)ccc6C%10=O)))O)))))))))O))))))O)))))O
Functional groups:
cC(c)=O, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2cc(-c3cccc4c3C(=O)c3ccccc3C4=O)ccc21
Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CC(C3CCCC4C(O)C5CCCCC5C(O)C34)CCC12
Scaffold Graph level:
CC1C2CCCCC2C(C)C2CC(C3CCCC4C(C)C5CCCCC5C(C)C34)CCC12
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Benzenoids
ClassyFire Class:
Anthracenes
ClassyFire Subclass:
Anthraquinones
NP Classifier Biosynthetic pathway:
Polyketides
NP Classifier Superclass:
Polycyclic aromatic polyketides
NP Classifier Class:
Anthraquinones and anthrones
NP-Likeness score:
1.015
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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