Summary

IMPPAT Phytochemical identifier: IMPHY001096

Phytochemical name: Cassiamin B

Synonymous chemical names:
cassiamin b

External chemical identifiers:
CID:10414857, ChEMBL:CHEMBL460264, ZINC:ZINC000044362090

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)c1c(C)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O

InChI:
InChI=1S/C30H18O10/c1-9-3-13-23(29(39)21-15(25(13)35)5-11(31)7-17(21)33)27(37)19(9)20-10(2)4-14-24(28(20)38)30(40)22-16(26(14)36)6-12(32)8-18(22)34/h3-8,31-34,37-38H,1-2H3

InChIKey:
QEKGDEDMAJJRRM-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)C=O)ccC6=O))cO)ccc6)C))ccC)cccc6O))C=O)ccC6=O))cccc6O)))O

Functional groups:
cC(c)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2cc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CC(C3CCC4C(O)C5CCCCC5C(O)C4C3)CCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CC(C3CCC4C(C)C5CCCCC5C(C)C4C3)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: 0.888

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Chemical structure download