Summary

IMPPAT Phytochemical identifier: IMPHY014401

Phytochemical name: ergosteryl 3-beta-D-glucoside

Synonymous chemical names:
ergosterol glucoside

External chemical identifiers:
CID:44176397, ChEMBL:CHEMBL1822159, ChEBI:52973, ZINC:ZINC000072180374

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC=C4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1

InChIKey:
MKZPNGBJJJZJMI-GBLVNJONSA-N

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

Functional groups:
C/C=C/C, CC1=CC=C(C)CC1, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2=C1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1

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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: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 2.946

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Chemical structure download