Summary

IMPPAT Phytochemical identifier: IMPHY013297

Phytochemical name: Tanghinin

Synonymous chemical names:
tanghinin

External chemical identifiers:
CID:20055044, ChEBI:66192, FDASRS:358J7D3ZXI, SureChEMBL:SCHEMBL868300

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Chemical structure information

SMILES:
CO[C@H]1[C@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)C[C@H]2[C@@]4([C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3C3=CC(=O)OC3)C)O2)C)O[C@H]([C@@H]1O)C

InChI:
InChI=1S/C32H46O10/c1-16-25(35)26(37-5)27(40-17(2)33)28(39-16)41-20-6-9-29(3)19(13-20)14-23-32(42-23)22(29)8-10-30(4)21(7-11-31(30,32)36)18-12-24(34)38-15-18/h12,16,19-23,25-28,35-36H,6-11,13-15H2,1-5H3/t16-,19-,20-,21+,22+,23-,25-,26+,27-,28-,29-,30+,31+,32+/m0/s1

InChIKey:
BTRWTSHCXGFFFL-NNYOWCKQSA-N

DeepSMILES:
CO[C@H][C@H]OC=O)C)))[C@H]O[C@H]CC[C@][C@@H]C6)C[C@H][C@@][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))O3)))))C))))))O[C@H][C@@H]6O))C

Functional groups:
CC(=O)OC, CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC, C[C@@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CC4CC423)C1

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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: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.367

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Chemical structure download