4,5-dihydroxy-2-methyl-1-[(10S)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl]anthracene-9,10-dione
PubChem CID: 145956716
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| Compound Synonyms | CHEMBL4160991 |
|---|---|
| Topological Polar Surface Area | 243.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4,5-dihydroxy-2-methyl-1-[(10S)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl]anthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C36H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIQKYBOUIRVEQL-DGKGQNSFSA-N |
| Fcsp3 | 0.25 |
| Logs | -5.535 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.942 |
| Compound Name | 4,5-dihydroxy-2-methyl-1-[(10S)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl]anthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 670.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.93891157959184 |
| Inchi | InChI=1S/C36H30O13/c1-12-8-17-24(19(39)9-12)32(45)25-16(36(17,48)35-34(47)33(46)30(43)21(11-37)49-35)7-6-15(28(25)41)22-13(2)10-20(40)26-27(22)29(42)14-4-3-5-18(38)23(14)31(26)44/h3-10,21,30,33-35,37-41,43,46-48H,11H2,1-2H3/t21-,30-,33+,34-,35?,36+/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@]2(C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=CC(=C3O)C5=C6C(=C(C=C5C)O)C(=O)C7=C(C6=O)C=CC=C7O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asphodelus Tenuifolius (Plant) Rel Props:Source_db:cmaup_ingredients