Summary

IMPPAT Phytochemical identifier: IMPHY014554

Phytochemical name: 16,17-Dihydro-17beta-hydroxyisomitraphylline

Synonymous chemical names:
16,17-dihydro-17beta-hydroxyisomitraphylline

External chemical identifiers:
CID:101418806

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Chemical structure information

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

InChI:
InChI=1S/C21H26N2O5/c1-11-13-10-23-8-7-21(14-5-3-4-6-15(14)22-20(21)26)16(23)9-12(13)17(18(24)27-2)19(25)28-11/h3-6,11-13,16-17,19,25H,7-10H2,1-2H3,(H,22,26)/t11-,12-,13+,16-,17?,19+,21-/m0/s1

InChIKey:
BZEARLNMWSCOOH-NHZNEJAVSA-N

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

Functional groups:
CN(C)C, COC(C)=O, C[C@H](O)OC, cNC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CCN1CC3COCCC3CC12

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CCN1CC3COCCC3CC12

Scaffold Graph level:
CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Yohimbine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Strychnos type

NP-Likeness score: 1.7

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Chemical structure download