Summary

IMPPAT Phytochemical identifier: IMPHY013726

Phytochemical name: Desoxycabufiline

Synonymous chemical names:
desoxycabufiline

External chemical identifiers:
CID:134716658, ChEBI:141896

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Chemical structure information

SMILES:
COc1cc2c(cc1c1cc3c(cc1OC)N([C@@H]1[C@]43CCN3C1C[C@H]([C@@H]4C(=O)OC)/C(=CC)/C3)C)N(C13[C@]42CCN3C/C(=CC)/[C@@H]([C@H]4C(=O)OC)CC1)C

InChI:
InChI=1S/C44H54N4O6/c1-9-24-22-47-15-13-42-30-17-28(36(52-6)21-32(30)45(3)39(42)34(47)18-27(24)37(42)40(49)53-7)29-19-33-31(20-35(29)51-5)43-14-16-48-23-25(10-2)26(38(43)41(50)54-8)11-12-44(43,48)46(33)4/h9-10,17,19-21,26-27,34,37-39H,11-16,18,22-23H2,1-8H3/b24-9-,25-10+/t26-,27?,34?,37+,38-,39-,42?,43-,44?/m0/s1

InChIKey:
CVXODHBTCATAHB-LCYLASJLSA-N

DeepSMILES:
COcccccc6cccccc6OC))))N[C@@H][C@@]5CCNC6C[C@H][C@@H]8C=O)OC))))/C=CC))/C6))))))))))C))))))))NC[C@@]5CCN5C/C=CC))/[C@@H][C@H]8C=O)OC))))CC%10))))))))))C

Functional groups:
C/C=C(/C)C, C/C=C(C)C, CN(C)C, COC(C)=O, cN(C)C, cN(C)C(C)(C)N(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34CC1CC2C3Nc1ccc(-c2ccc3c(c2)NC25CCC6CC32CCN5CC6=C)cc14

Scaffold Graph/Node level:
CC1CN2CCC34CC1CC2C3NC1CCC(C2CCC3C(C2)NC25CCC6CC32CCN5CC6C)CC14

Scaffold Graph level:
CC1CC2CCC34CC1CC2C3CC1CCC(C2CCC3C(C2)CC25CCC6CC32CCC5CC6C)CC14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type, Corynanthe type

NP-Likeness score: 1.563

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Chemical structure download