Summary

IMPPAT Phytochemical identifier: IMPHY014546

Phytochemical name: Veneserpine

Synonymous chemical names:
veneserpine

External chemical identifiers:
CID:101297737, ZINC:ZINC000238734448

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Chemical structure information

SMILES:
COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c2c(c1)OCO2

InChI:
InChI=1S/C32H36N2O9/c1-37-18-5-6-19-20-7-8-34-14-17-11-26(43-31(35)16-9-24(38-2)29-25(10-16)41-15-42-29)30(39-3)27(32(36)40-4)21(17)13-23(34)28(20)33-22(19)12-18/h5-6,9-10,12,17,21,23,26-27,30,33H,7-8,11,13-15H2,1-4H3/t17-,21+,23-,26-,27+,30+/m1/s1

InChIKey:
NNFNBOIIPVQUQN-AROYDKDISA-N

DeepSMILES:
COcccccc6)[nH]cc5CCN[C@@H]6C[C@H][C@@H]C6)C[C@H][C@@H][C@H]6C=O)OC))))OC)))OC=O)cccOC))ccc6)OCO5

Functional groups:
CN(C)C, COC, COC(C)=O, c1cOCO1, cC(=O)OC, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCC2OCOC2C1

Scaffold Graph level:
CC(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Yohimbine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Yohimbine-like alkaloids

NP-Likeness score: 1.046

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Chemical structure download