Summary

IMPPAT Phytochemical identifier: IMPHY013066

Phytochemical name: 12beta-Hydroxycoroglaucigenin

Synonymous chemical names:
12beta-hydroxycoroglaucigenin, 12β-hydroxycoroglaucigenin

External chemical identifiers:
CID:11876182, ChEMBL:CHEMBL522203, ZINC:ZINC000004082072

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Chemical structure information

SMILES:
OC[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O

InChI:
InChI=1S/C23H34O6/c1-21-16(13-8-20(27)29-11-13)5-7-23(21,28)17-3-2-14-9-15(25)4-6-22(14,12-24)18(17)10-19(21)26/h8,14-19,24-26,28H,2-7,9-12H2,1H3/t14-,15-,16+,17+,18-,19+,21-,22+,23-/m0/s1

InChIKey:
HTBPPXIZDUWCFX-HGSYIYTCSA-N

DeepSMILES:
OC[C@]CC[C@@H]C[C@@H]6CC[C@@H][C@@H]%10C[C@@H]O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O

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: 3.499

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Chemical structure download