Summary

IMPPAT Phytochemical identifier: IMPHY014570

Phytochemical name: 19-(R)-Acetyldihydrogelsevirine

Synonymous chemical names:
19-(r)-acetyldihydrogelsevirine

External chemical identifiers:
CID:101601181

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Chemical structure information

SMILES:
CON1c2ccccc2[C@]2(C1=O)[C@H]1OC[C@@H]3[C@@H]4[C@H]2[C@]([C@@H]3C1)(CN4C)[C@H](OC(=O)C)C

InChI:
InChI=1S/C23H28N2O5/c1-12(30-13(2)26)22-11-24(3)19-14-10-29-18(9-16(14)22)23(20(19)22)15-7-5-6-8-17(15)25(28-4)21(23)27/h5-8,12,14,16,18-20H,9-11H2,1-4H3/t12-,14+,16-,18+,19-,20+,22-,23+/m1/s1

InChIKey:
BTZWFBFZHHQPCI-ANBNLFSGSA-N

DeepSMILES:
CONcccccc6[C@]C9=O))[C@H]OC[C@@H][C@@H][C@H]7[C@][C@@H]5C9))CN5C)))[C@H]OC=O)C)))C

Functional groups:
CC(=O)OC, CN(C)C, COC, cN(OC)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12C1CC3C(CO1)C1NCC3C12

Scaffold Graph/Node level:
OC1NC2CCCCC2C12C1CC3C(CO1)C1NCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C12C1CCC3C(C1)C1CCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Gelsemium alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 2.487

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Chemical structure download