Trioxacarcin A, bound form
[(2S,3R,4R,6R)-6-[[(1S,8S,10S,17S,18S,19R,21S)-17-[(2S,4R,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-19-(dimethoxymethyl)-10,13,18-trihydroxy-6-methoxy-3,18-dimethyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-8-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
Molecular Identity
Trioxacarcin A, bound form
[(2S,3R,4R,6R)-6-[[(1S,8S,10S,17S,18S,19R,21S)-17-[(2S,4R,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-19-(dimethoxymethyl)-10,13,18-trihydroxy-6-methoxy-3,18-dimethyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-8-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
PubChem CID: 24801861
2D Structure
Properties
C42H54O20
Molecular Formula
878.90
Molecular Weight
g/mol
878.3208
Exact Mass
Da
0.4
XLogP
Drug-like (Lipinski: < 5)
274
TPSA
May have limited oral absorption
6
H-Bond Donors
20
H-Bond Acceptors
1750
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(C(CC(O1)OC2CC(C(=O)C3=C(C4=C(C=C(C5=C4OC6(C7C5OC(C6(C)O)(O7)C(OC)OC)OC8CC(C(C(O8)C)(C(=O)C)O)O)C)C(=C23)OC)O)O)(C)O)OC(=O)CIsomeric SMILES
SMILES: C[C@H]1[C@H]([C@](C[C@@H](O1)O[C@H]2C[C@@H](C(=O)C3=C(C4=C(C=C(C5=C4O[C@@]6([C@@H]7[C@H]5O[C@]([C@@]6(C)O)(O7)C(OC)OC)O[C@H]8C[C@H]([C@]([C@@H](O8)C)(C(=O)C)O)O)C)C(=C23)OC)O)O)(C)O)OC(=O)CSynonyms(3)
Trioxacarcin A, bound formJOCGGT
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Trioxacarcin A, bound form
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