Summary

IMPPAT Phytochemical identifier: IMPHY009786

Phytochemical name: Oxostephabenine

Synonymous chemical names:
oxostephabenine

External chemical identifiers:
CID:181354

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Chemical structure information

SMILES:
CO[C@H]1[C@@H](OC(=O)c2ccccc2)CC23C4(C1(OC)O[C@H](C4)c1c3cc3c(c1)OCO3)N(C)C(=O)C2

InChI:
InChI=1S/C27H27NO8/c1-28-22(29)13-25-11-21(35-24(30)15-7-5-4-6-8-15)23(31-2)27(32-3)26(25,28)12-20(36-27)16-9-18-19(10-17(16)25)34-14-33-18/h4-10,20-21,23H,11-14H2,1-3H3/t20-,21+,23+,25?,26?,27?/m1/s1

InChIKey:
RENGMXWYDJJRAP-AVUAEGJXSA-N

DeepSMILES:
CO[C@H][C@@H]OC=O)cccccc6))))))))CCCC6OC))O[C@H]C5)cc7cccc6)OCO5)))))))))))NC)C=O)C5

Functional groups:
CC(=O)N(C)C, COC, COC(C)(C)OC, c1cOCO1, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC23CC(OC(=O)c4ccccc4)CC4OC(CC42N1)c1cc2c(cc13)OCO2

Scaffold Graph/Node level:
OC1CC23CC(OC(O)C4CCCCC4)CC4OC(CC42N1)C1CC2OCOC2CC13

Scaffold Graph level:
CC1CC23CC4CC2CC(CC(C)C2CCCCC2)CC3(C1)C1CC2CCCC2CC41

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Hasubanan alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Hasubanan alkaloids, Isoquinoline alkaloids

NP-Likeness score: 2.016

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Chemical structure download