Summary

IMPPAT Phytochemical identifier: IMPHY002098

Phytochemical name: Cassiamin A

Synonymous chemical names:
cassiamin a

External chemical identifiers:
CID:12302507, ChEMBL:CHEMBL460263, ZINC:ZINC000044362085

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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)cccc1O

InChI:
InChI=1S/C30H18O9/c1-10-6-14-23(29(38)21-13(25(14)34)4-3-5-17(21)32)27(36)19(10)20-11(2)7-15-24(28(20)37)30(39)22-16(26(15)35)8-12(31)9-18(22)33/h3-9,31-33,36-37H,1-2H3

InChIKey:
UECHIQHWRMWQKC-UHFFFAOYSA-N

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

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: 0.983

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Chemical structure download