Summary

IMPPAT Phytochemical identifier: IMPHY003151

Phytochemical name: Isoraunescine

Synonymous chemical names:
isoraunescine

External chemical identifiers:
CID:251565, ChEMBL:CHEMBL503839, ZINC:ZINC000004804520

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Chemical structure information

SMILES:
COC(=O)[C@@H]1[C@@H](OC(=O)c2cc(OC)c(c(c2)OC)OC)[C@H](O)C[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1

InChI:
InChI=1S/C31H36N2O8/c1-37-24-12-16(13-25(38-2)29(24)39-3)30(35)41-28-23(34)11-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28)31(36)40-4/h5-8,12-13,17,20,22-23,26,28,32,34H,9-11,14-15H2,1-4H3/t17-,20+,22-,23-,26+,28+/m1/s1

InChIKey:
ULKKVMYTACUXQA-UTYXIPFNSA-N

DeepSMILES:
COC=O)[C@@H][C@@H]OC=O)cccOC))ccc6)OC)))OC))))))))[C@H]O)C[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2CN3CCc4c([nH]c5ccccc45)C3CC2C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CC3CCC4C5CCCCC5CC4C3CC2C1)C1CCCCC1

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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: 1.032

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Chemical structure download