Summary

IMPPAT Phytochemical identifier: IMPHY007698

Phytochemical name: Bismahanine

Synonymous chemical names:
bismahanine

External chemical identifiers:
CID:10327320, ChEBI:168805

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Chemical structure information

SMILES:
CC(=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2c1cc(c(c2)O)c1c(O)ccc2c1[nH]c1c2cc(c2c1C=CC(O2)(C)CCC=C(C)C)C)C

InChI:
InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-40-34(22-28(6)43(30)51-45)32-23-35(38(50)24-36(32)47-40)39-37(49)14-13-29-33-21-27(5)44-31(41(33)48-42(29)39)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3

InChIKey:
DUWZYYIUQUHQBX-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC)C=CccO6)cC)ccc6[nH]cc5cccc6)O))ccO)cccc6[nH]cc5cccc6C=CCO6)C)CCC=CC)C))))))))))C)))))))))))))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2c(ccc3c2[nH]c2ccc(-c4cccc5c4[nH]c4c6c(ccc45)OCC=C6)cc23)OC1

Scaffold Graph/Node level:
C1COC2CCC3C4CC(C5CCCC6C7CCC8OCCCC8C7NC56)CCC4NC3C2C1

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CC(C4CCCC5C4CC4C6CCCCC6CCC45)CCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carbazole alkaloids

NP-Likeness score: 1.598

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Chemical structure download