Summary

IMPPAT Phytochemical identifier: IMPHY006480

Phytochemical name: Sarmentogenin

Synonymous chemical names:
sarmentogenin

External chemical identifiers:
CID:6437, ChEMBL:CHEMBL1075814, ChEBI:37665, ZINC:ZINC000005764362, FDASRS:EX5655UIRZ, SureChEMBL:SCHEMBL1230965

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C

InChI:
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1

InChIKey:
FLMSQRUGSHIKCT-DDZQJACLSA-N

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

Functional groups:
CC1=CC(=O)OC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)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: 3.309

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Chemical structure download