Summary

IMPPAT Phytochemical identifier: IMPHY001951

Phytochemical name: Atropuroside E

Synonymous chemical names:
atroposide e

External chemical identifiers:
CID:11844295, ZINC:ZINC000255197341

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)C[C@@H]2O)C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C33H50O11/c1-14-9-23(36)33(41-13-14)15(2)24-21(44-33)11-19-17-6-5-16-10-20(35)25(37)29(32(16,4)18(17)7-8-31(19,24)3)43-30-28(40)27(39)26(38)22(12-34)42-30/h5,15,17-30,34-40H,1,6-13H2,2-4H3/t15-,17+,18-,19-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m0/s1

InChIKey:
AWLLOODCAWWYGC-TVCRXYRBSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@H]O)CC=CC[C@@H][C@@H][C@@]%106C))CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)OCC=C)C[C@@H]6O))))))))))))C))))))))))))))[C@@H][C@H][C@H]6O))O))O

Functional groups:
C=C(C)C, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2(CC3C(CC4C3CCC3C4CC=C4CCCC(OC5CCCCO5)C43)O2)OC1

Scaffold Graph/Node level:
CC1CCC2(CC3C(CC4C3CCC3C4CCC4CCCC(OC5CCCCO5)C43)O2)OC1

Scaffold Graph level:
CC1CCC2(CC1)CC1CC3C(CCC4C3CCC3CCCC(CC5CCCCC5)C34)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.093

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Chemical structure download