Summary

IMPPAT Phytochemical identifier: IMPHY012847

Phytochemical name: 20-Hydroxyecdysone

Synonymous chemical names:
20-hydroxy ecdysone(β-ecdysone), 20-hydroxyecdysone, beta-ecdysone, commisterone, ecdysterone

External chemical identifiers:
CID:5459840, ChEMBL:CHEMBL224128, ChEBI:16587, ZINC:ZINC000238809241, FDASRS:779A7KPL0Y, SureChEMBL:SCHEMBL22086, MolPort-002-507-287

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Chemical structure information

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

InChI:
InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1

InChIKey:
NKDFYOWSKOHCCO-YPVLXUMRSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCC3CCC2C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C3CCCC3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCC2C2CCCCC12

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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: Bile acids, alcohols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ecdysteroids

NP-Likeness score: 3.635

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Chemical structure download