Summary

IMPPAT Phytochemical identifier: IMPHY008010

Phytochemical name: (1S,2S,3R,6Z,7S,9R,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one

Synonymous chemical names:
isocorymine

External chemical identifiers:
CID:101297582

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Chemical structure information

SMILES:
C/C=C/1CO[C@H]([C@@]23[C@H]1C[C@@H](OC2=O)[C@@]12[C@@]3(CCN1C)c1ccccc1N2C)O

InChI:
InChI=1S/C22H26N2O4/c1-4-13-12-27-18(25)21-15(13)11-17(28-19(21)26)22-20(21,9-10-23(22)2)14-7-5-6-8-16(14)24(22)3/h4-8,15,17-18,25H,9-12H2,1-3H3/b13-4+/t15-,17+,18+,20-,21-,22+/m0/s1

InChIKey:
LKCWICFZIMFWBP-LZCMUJPSSA-N

DeepSMILES:
C/C=CCO[C@H][C@@][C@H]6C[C@@H]OC6=O)))[C@@][C@@]6CCN5C))))cccccc6N9C))))))))))))))O

Functional groups:
C/C=C(C)C, CC(=O)OC, CO[C@H](C)O, cN(C)[C@@](C)(C)N(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1COCC23C(=O)OC(CC12)C12NCCC13c1ccccc1N2

Scaffold Graph/Node level:
CC1COCC23C(O)OC(CC12)C12NCCC13C1CCCCC1N2

Scaffold Graph level:
CC1CCCC23C(C)CC(CC12)C12CCCC13C1CCCCC1C2

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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: Corynanthe type

NP-Likeness score: 2.127

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Chemical structure download