Summary

IMPPAT Phytochemical identifier: IMPHY011940

Phytochemical name: Solaspigenin

Synonymous chemical names:
solaspigenin

External chemical identifiers:
CID:52931448

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@]2(O1)OC[C@@H](CC2O)C)C)C

InChI:
InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21+,22+,23?,24+,25-,26+,27+/m1/s1

InChIKey:
GDFVLFBHNREYBP-YCGNKHRXSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)[C@@H]O)C[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)OC[C@@H]CC6O)))C))))))))))C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph level:
C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.222

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Chemical structure download