Summary

IMPPAT Phytochemical identifier: IMPHY008538

Phytochemical name: Glycobismine A

Synonymous chemical names:
glycobismine a

External chemical identifiers:
CID:5462453, ChEBI:5462

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Chemical structure information

SMILES:
CC(=CCc1c(O)c(C2CC(C)(C)Oc3c2c2[nH]c4ccccc4c(=O)c2c(c3)O)c(c2c1n(C)c1c(c2=O)cccc1)O)C

InChI:
InChI=1S/C37H34N2O6/c1-18(2)14-15-21-32-30(34(42)20-11-7-9-13-24(20)39(32)5)36(44)28(35(21)43)22-17-37(3,4)45-26-16-25(40)29-31(27(22)26)38-23-12-8-6-10-19(23)33(29)41/h6-14,16,22,40,43-44H,15,17H2,1-5H3,(H,38,41)

InChIKey:
MFWOOIANDMHWSJ-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cCCCC)C)Occ6c[nH]cccccc6c=O)c%10cc%14)O))))))))))))))))))ccc6nC)ccc6=O))cccc6)))))))))O)))))))C

Functional groups:
CC=C(C)C, c=O, cO, cOC, c[nH]c, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2ccc(C3CCOc4ccc5c(=O)c6ccccc6[nH]c5c43)cc12

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CCC(C3CCOC4CCC5C(O)C6CCCCC6NC5C43)CC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCC(C3CCCC4CCC5C(C)C6CCCCC6CC5C43)CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Prenylated neoflavonoids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Acridone alkaloids

NP-Likeness score: 1.397

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Chemical structure download