Summary

IMPPAT Phytochemical identifier: IMPHY008032

Phytochemical name: Holadysone

Synonymous chemical names:
11α-,20-dihydroxy-18,20-epoxypregna-1,4-dien-3-one (holadysone), holadysone

External chemical identifiers:
CID:101306734

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Chemical structure information

SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]23[C@H]1CC[C@@H]3C(OC2)(C)O)C

InChI:
InChI=1S/C21H28O4/c1-19-8-7-13(22)9-12(19)3-4-14-15-5-6-17-20(2,24)25-11-21(15,17)10-16(23)18(14)19/h7-9,14-18,23-24H,3-6,10-11H2,1-2H3/t14-,15-,16+,17+,18+,19-,20?,21+/m0/s1

InChIKey:
XVJVYYOTHOAHCB-ROOATRLVSA-N

DeepSMILES:
O=CC=C[C@]C=C6)CC[C@@H][C@@H]6[C@H]O)C[C@@][C@H]6CC[C@@H]5COC8))C)O))))))))))))))C

Functional groups:
CC1=CC(=O)C=CC1, CO, COC(C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=C1)CCC1C2CCC23COCC2CCC13

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC24COCC2CCC34)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC24CCCC2CCC34)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: Oxosteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 3.037

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Chemical structure download