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

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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

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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

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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

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Chemical structure download