Alterporriol E
PubChem CID: 195315
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| Compound Synonyms | Alterporriol E, Alterporriol D, 119644-07-4, 119718-06-8, (1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione, (1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-((5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)-2,4-dihydro-1H-anthracene-9,10-dione, SCHEMBL23522462, DTXSID40923062, CHEBI:192405, 4,4',5,5',6,6',7,7',8,8'-Decahydroxy-2,2'-dimethoxy-7,7'-dimethyl-5,5',6,6',7,7',8,8'-octahydro[1,1'-bianthracene]-9,9',10,10'-tetrone |
|---|---|
| Topological Polar Surface Area | 289.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C32H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXBPWSPJMNOFJJ-KNEUHGCLSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.691 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.729 |
| Compound Name | Alterporriol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 670.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1071712000000034 |
| Inchi | InChI=1S/C32H30O16/c1-31(45)27(41)19-17(25(39)29(31)43)21(35)11-7(33)5-9(47-3)13(15(11)23(19)37)14-10(48-4)6-8(34)12-16(14)24(38)20-18(22(12)36)26(40)30(44)32(2,46)28(20)42/h5-6,25-30,33-34,39-46H,1-4H3/t25-,26-,27+,28+,29+,30+,31-,32-/m0/s1 |
| Smiles | C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=O)C3=C(C2=O)C(=CC(=C3C4=C(C=C(C5=C4C(=O)C6=C(C5=O)[C@@H]([C@H]([C@@]([C@@H]6O)(C)O)O)O)O)OC)OC)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Pleniradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Primula Modesta (Plant) Rel Props:Source_db:cmaup_ingredients