Summary

IMPPAT Phytochemical identifier: IMPHY011768

Phytochemical name: Mitraphylline

Synonymous chemical names:
mitraphylline

External chemical identifiers:
CID:94160, ChEMBL:CHEMBL2135897, ChEBI:6957, ZINC:ZINC000001607834, FDASRS:1H9SRL2456, MolPort-003-804-160

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CC[C@@]21C(=O)Nc1c2cccc1)C

InChI:
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1

InChIKey:
JMIAZDVHNCCPDM-DAFCLMLCSA-N

DeepSMILES:
COC=O)C=CO[C@H][C@@H][C@@H]6C[C@@H]NC6)CC[C@]5C=O)Ncc5cccc6))))))))))))))))C

Functional groups:
CN(C)C, COC(=O)C(C)=COC, cNC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CCN1CC3COCCC3CC12

Scaffold Graph level:
CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type, Simple indole alkaloids

NP-Likeness score: 1.865

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Chemical structure download