Summary

IMPPAT Phytochemical identifier: IMPHY010416

Phytochemical name: 14beta-Pregn-5-en-20-one, 3beta,8,11alpha,12beta,14-pentahydroxy-

Synonymous chemical names:
17beta-marsdenin

External chemical identifiers:
CID:12108700, ZINC:ZINC000038857361

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2[C@H](O)[C@@H](O)[C@]2([C@]3(O)CC[C@@H]2C(=O)C)C)O)C1)C

InChI:
InChI=1S/C21H32O6/c1-11(22)14-6-9-21(27)19(14,3)17(25)15(24)16-18(2)7-5-13(23)10-12(18)4-8-20(16,21)26/h4,13-17,23-27H,5-10H2,1-3H3/t13-,14+,15-,16+,17+,18-,19-,20-,21+/m0/s1

InChIKey:
LJLXEAWGZFDUAP-IXHWIBSHSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 3.036

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Chemical structure download