Summary

IMPPAT Phytochemical identifier: IMPHY010477

Phytochemical name: Vakognavine[neutral]

Synonymous chemical names:
vakognavine

External chemical identifiers:
CID:101324763, ZINC:ZINC000255202873

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Chemical structure information

SMILES:
O=C[C@]1(C)C[C@H](OC(=O)c2ccccc2)[C@H]([C@@]23[C@@H]1[C@@H]1C[C@]45[C@H]3[C@H](OC(=O)C)[C@H](C(=O)[C@@H]4[C@H]2N1C)C(=C)[C@H]5OC(=O)C)OC(=O)C

InChI:
InChI=1S/C34H37NO10/c1-15-22-24(40)23-28-34-26(20(35(28)6)12-33(23,29(15)43-17(3)38)27(34)25(22)42-16(2)37)32(5,14-36)13-21(30(34)44-18(4)39)45-31(41)19-10-8-7-9-11-19/h7-11,14,20-23,25-30H,1,12-13H2,2-6H3/t20-,21-,22-,23+,25+,26+,27+,28+,29+,30+,32-,33+,34+/m0/s1

InChIKey:
COSBAEJVJIUFND-PEPWSDHPSA-N

DeepSMILES:
O=C[C@]C)C[C@H]OC=O)cccccc6))))))))[C@H][C@][C@@H]6[C@@H]C[C@][C@H]6[C@H]OC=O)C)))[C@H]C=O)[C@@H]6[C@H]%11N%10C)))))C=C)[C@H]6OC=O)C)))))))))))))OC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CC4NC5C2C(=O)C1CC3C51CC(OC(=O)c2ccccc2)CCC41

Scaffold Graph/Node level:
CC1CC23CC4NC5C2C(O)C1CC3C51CC(OC(O)C2CCCCC2)CCC41

Scaffold Graph level:
CC(CC1CCC2C3CC4C5C(C)C6CC(C5(CC6C)C3)C24C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 1.917

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Chemical structure download