Summary

IMPPAT Phytochemical identifier: IMPHY003902

Phytochemical name: zanthocadinanine B

Synonymous chemical names:
zanthocadinanine b

External chemical identifiers:
CID:44567551, ChEMBL:CHEMBL447083, ZINC:ZINC000044281472

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Chemical structure information

SMILES:
CO[C@]1(C)CC[C@H]([C@H]2[C@H]1CCC(=C2)C[C@@H]1c2c(OC)c(OC)ccc2-c2c(N1C)c1cc3OCOc3cc1cc2)C(C)C

InChI:
InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29+,30+,37+/m0/s1

InChIKey:
RDACIPRKFVDYFL-OCUKVJEXSA-N

DeepSMILES:
CO[C@]C)CC[C@H][C@H][C@H]6CCC=C6)C[C@@H]ccOC))cOC))ccc6-ccN%10C))cccOCOc5cc9cc%13))))))))))))))))))))))))))CC)C

Functional groups:
CC(C)=CC, COC, c1cOCO1, cN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C(CC2Nc3c(ccc4cc5c(cc34)OCO5)-c3ccccc32)CCC2CCCCC12

Scaffold Graph/Node level:
C1CCC2CC(CC3NC4C5CC6OCOC6CC5CCC4C4CCCCC34)CCC2C1

Scaffold Graph level:
C1CCC2CC(CC3CC4C5CC6CCCC6CC5CCC4C4CCCCC34)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Benzophenanthridine alkaloids

ClassyFire Subclass: Dihydrobenzophenanthridine alkaloids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 1.866

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Chemical structure download