Summary

IMPPAT Phytochemical identifier: IMPHY013580

Phytochemical name: 16-Anhydrogitoxigenin

Synonymous chemical names:
16-anhydrogitoxigenin

External chemical identifiers:
CID:91809639, ZINC:ZINC000255284386, FDASRS:1FT289KX2B, SureChEMBL:SCHEMBL21578276

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC=C2C1=CC(=O)OC1)C)C

InChI:
InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h7,11,15-16,18-19,24,26H,3-6,8-10,12-13H2,1-2H3/t15-,16+,18+,19-,21+,22-,23+/m1/s1

InChIKey:
YGABECOLNBBTLH-OPBLIOOKSA-N

DeepSMILES:
O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC=C5C=CC=O)OC5)))))))))C)))))))))C

Functional groups:
CC=C(C)C1=CC(=O)OC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2=CCC3C2CCC2C4CCCCC4CCC32)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: Androstane steroids

NP-Likeness score: 3.236

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Chemical structure download