Ecdysterone
(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Molecular Identity
Ecdysterone
(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID: 118701161
2D Structure
Properties
C27H44O7
Molecular Formula
480.60
Molecular Weight
g/mol
480.3087
Exact Mass
Da
0.5
XLogP
Drug-like (Lipinski: < 5)
138
TPSA
Good oral absorption (< 140 A²)
6
H-Bond Donors
7
H-Bond Acceptors
869
Complexity
SMILES
Canonical SMILES
SMILES: CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)OIsomeric SMILES
SMILES: C[C@]12CCC3C(=CC(=O)C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2C(C)([C@@H](CCC(C)(C)O)O)O)OSynonyms(9)
20 HydroxyecdysoneBeta Ecdysone(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-((2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-one(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-oneRefChem:920803EcdysteroneC02633AC1L980BCPD-276
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Ecdysterone
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