Molecular Identity
Secalonic acid D
methyl (3S,4R,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
PubChem CID: 73431
Secalonic acid D is a member of xanthenes.
2D Structure
Properties
C32H30O14
Molecular Formula
638.60
Molecular Weight
g/mol
638.1636
Exact Mass
Da
3.1
XLogP
Drug-like (Lipinski: < 5)
227
TPSA
May have limited oral absorption
6
H-Bond Donors
14
H-Bond Acceptors
1300
Complexity
SMILES
Canonical SMILES
SMILES: CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)O)C(=O)OC)O)OC2(C1O)C(=O)OC)OIsomeric SMILES
SMILES: C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@]2([C@@H]1O)C(=O)OC)OSynonyms(20)
Secalonic acid D35287-69-5HZP8L3M5MESECALONSAURE Dmethyl (3S,4R,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylateSecalonic acid D mycotoxinSADCCRIS 4937UNII-HZP8L3M5MENSC 159631NSC-159631NSC-268922(7,7'-BI-4AH-XANTHENE)-4A,4'A-DICARBOXYLIC ACID, 2,2',3,3',4,4',9,9'-OCTAHYDRO-1,1',4,4',8,8'-HEXAHYDROXY-3,3'-DIMETHYL-9,9'-DIOXO-, DIMETHYL ESTER, (3S,3'S,4R,4'R,4AR,4'AR)-[7,7'-Bi-4aH-xanthene]-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, (3S,3'S,4R,4'R,4aR,4'aR)-ERGOCHROME EE
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Secalonic acid D
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