Summary

IMPPAT Phytochemical identifier: IMPHY001295

Phytochemical name: 12-Hydroxyajmaline

Synonymous chemical names:
12-hydroxyajmaline

External chemical identifiers:
CID:102271366

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Chemical structure information

SMILES:
CC[C@H]1[C@@H]2CC3N([C@@H]1O)[C@@H]1[C@H]2[C@@H](O)C2([C@H]3N(C)c3c2cccc3O)C1

InChI:
InChI=1S/C20H26N2O3/c1-3-9-10-7-12-17-20(11-5-4-6-14(23)16(11)21(17)2)8-13(15(10)18(20)24)22(12)19(9)25/h4-6,9-10,12-13,15,17-19,23-25H,3,7-8H2,1-2H3/t9-,10-,12?,13-,15-,17-,18+,19+,20?/m0/s1

InChIKey:
RAGDTPVHROXSDN-KHDRFSGKSA-N

DeepSMILES:
CC[C@H][C@@H]CCN[C@@H]6O))[C@@H][C@H]6[C@@H]O)C[C@H]7NC)cc5cccc6O)))))))))C5

Functional groups:
CN(C)[C@@H](C)O, CO, cN(C)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43

Scaffold Graph level:
C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Ajmaline-sarpagine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.382

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Chemical structure download