(9S,10R)-9-hydroxy-8,8-dimethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-f]chromen-2-one
PubChem CID: 76318070
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| Compound Synonyms | CHEMBL3122163 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | (9S,10R)-9-hydroxy-8,8-dimethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-f]chromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C20H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIASAWOVAQXHKU-AHHMGOSPSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.374 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.136 |
| Compound Name | (9S,10R)-9-hydroxy-8,8-dimethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-f]chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9575590666666671 |
| Inchi | InChI=1S/C20H24O10/c1-20(2)18(26)17(29-19-15(25)14(24)13(23)10(7-21)27-19)12-9(30-20)5-3-8-4-6-11(22)28-16(8)12/h3-6,10,13-15,17-19,21,23-26H,7H2,1-2H3/t10-,13-,14+,15-,17-,18+,19+/m1/s1 |
| Smiles | CC1([C@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all