Secalonic acid A
PubChem CID: 169680
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| Compound Synonyms | Secalonic acid A, Entothein, Ergochrome AA(2,2'), 35287-72-0, PFL7XJ35SC, UNII-PFL7XJ35SC, SECALONIC ACID A [MI], CHEMBL500027, SCHEMBL3628601, CHEBI:144222, DTXSID601316725, (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, (3R-(3-alpha,4-beta,4-alpha,beta,7(3'R*,4'S*,4'aS*)))-, methyl (3R,4S,4aS)-7-[(5S,6R,10aS)-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, Q27286521, (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-, 4A,4'A-DIMETHYL ESTER, (3R,3'R,4S,4'S,4AS,4'AS)-, (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, (3R,3'R,4S,4'S,4AS,4'AS)-, (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, (3R-(3.ALPHA.,4.BETA.,4A.BETA.,7(3'R*,4'S*,4'AS*)))- |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (3R,4S,4aS)-7-[(5S,6R,10aS)-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 |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C32H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFZJAYYORNVZNI-ZKHWAINJSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.759 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.963 |
| Compound Name | Secalonic acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 638.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6026270782608725 |
| Inchi | InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12-,27+,28+,31+,32+/m1/s1 |
| 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)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients