Summary

IMPPAT Phytochemical identifier: IMPHY014222

Phytochemical name: 15beta-Hydroxyvincadifformine

Synonymous chemical names:
15beta-hydroxyvincadifformine

External chemical identifiers:
CID:11530478, ZINC:ZINC000138487833

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Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H](O)CCN2CC4)cccc3

InChI:
InChI=1S/C21H26N2O3/c1-3-20-12-13(18(25)26-2)17-21(14-6-4-5-7-15(14)22-17)9-11-23(19(20)21)10-8-16(20)24/h4-7,16,19,22,24H,3,8-12H2,1-2H3/t16-,19+,20-,21+/m1/s1

InChIKey:
WIULGYANQGQQJM-RCOXNQKVSA-N

DeepSMILES:
COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))[C@H]O)CCN6CC9)))))))))cccc6

Functional groups:
CN(C)C, CO, cNC(C)=C(C)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CCCN4CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC4CCC12C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidospermatan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 2.135

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Chemical structure download