Summary

IMPPAT Phytochemical identifier: IMPHY003743

Phytochemical name: Tabernaemontanine

Synonymous chemical names:
tabernaemontanin, tabernaemontanine

External chemical identifiers:
CID:12309360, ChEBI:142075

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Chemical structure information

SMILES:
CC[C@@H]1CN(C)[C@@H]2[C@H]([C@H]1CC(=O)c1c(C2)c2c([nH]1)cccc2)C(=O)OC

InChI:
InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14+,17+,19+/m1/s1

InChIKey:
FFVRRQMGGGTQRH-DTPILHQWSA-N

DeepSMILES:
CC[C@@H]CNC)[C@@H][C@H][C@H]6CC=O)ccC8)cc[nH]5)cccc6)))))))))))C=O)OC

Functional groups:
CN(C)C, COC(C)=O, cC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCNC(Cc3c1[nH]c1ccccc31)C2

Scaffold Graph/Node level:
OC1CC2CCNC(C2)CC2C3CCCCC3NC12

Scaffold Graph level:
CC1CC2CCCC(C2)CC2C1CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Vobasan alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.331

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Chemical structure download