Summary

IMPPAT Phytochemical identifier: IMPHY005295

Phytochemical name: Ecdysone

Synonymous chemical names:
alpha-ecdysone, ecdysone

External chemical identifiers:
CID:19212, ChEMBL:CHEMBL549300, ChEBI:16688, ZINC:ZINC000004228274, FDASRS:RH692X7B7B, SureChEMBL:SCHEMBL23780, MolPort-003-933-119

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Chemical structure information

SMILES:
O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)CCC(O)(C)C

InChI:
InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1

InChIKey:
UPEZCKBFRMILAV-JMZLNJERSA-N

DeepSMILES:
O[C@@H][C@H][C@H]CC[C@@][C@]5C)CC[C@H]C6=CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))C))CCCO)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: 3.694

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Chemical structure download