(2S,4aS,6aS,7R,9S,10R,10aR,10bS)-2-(furan-3-yl)-4a,9,10-trihydroxy-10b-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-4-one
PubChem CID: 132576355
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| Compound Synonyms | CHEMBL4091866 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,4aS,6aS,7R,9S,10R,10aR,10bS)-2-(furan-3-yl)-4a,9,10-trihydroxy-10b-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C24H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFUUZLCSNHHURL-RIGZWKFCSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -2.249 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.006 |
| Compound Name | (2S,4aS,6aS,7R,9S,10R,10aR,10bS)-2-(furan-3-yl)-4a,9,10-trihydroxy-10b-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 514.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8482265777777782 |
| Inchi | InChI=1S/C24H34O12/c1-23-7-14(10-3-5-33-9-10)36-22(31)24(23,32)4-2-11-13(6-12(26)17(27)16(11)23)34-21-20(30)19(29)18(28)15(8-25)35-21/h3,5,9,11-21,25-30,32H,2,4,6-8H2,1H3/t11-,12+,13-,14+,15-,16+,17+,18-,19+,20-,21-,23+,24-/m1/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H](C[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C5=COC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients