Summary

IMPPAT Phytochemical identifier: IMPHY014206

Phytochemical name: 5,8-Epidioxyergosta-6,9(11),22-trien-3-ol

Synonymous chemical names:
9,11-dehydroergosterol peroxide

External chemical identifiers:
CID:11112737, ChEMBL:CHEMBL449356, ZINC:ZINC000044308050, MolPort-044-754-176

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1(C2=CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C=C3)C

InChI:
InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,18-23,29H,9-11,13-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,25+,26+,27+,28-/m0/s1

InChIKey:
FWPYIYVSYQRISA-LEOBWYFPSA-N

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

Functional groups:
C/C=C/C, CC=C(C)C, CC=CC, CO, COOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23OOC14CCCCC4C2=CCC1CCCC13

Scaffold Graph/Node level:
C1CCC23CCC4(OO2)C2CCCC2CCC4C3C1

Scaffold Graph level:
C1CCC23CCC4(CC2)C2CCCC2CCC4C3C1

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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: Ergostane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids, Ergostane steroids

NP-Likeness score: 3.574

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Chemical structure download