(8bR,14aR)-11-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-8b,14a-dihydrophenanthro[10,9-b][1,4]benzodioxine-2,4,6,7-tetrol
PubChem CID: 10005549
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8bR,14aR)-11-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-8b,14a-dihydrophenanthro[10,9-b][1,4]benzodioxine-2,4,6,7-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C28H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWARHOLOHNYUGA-DPBCGFEQSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -5.315 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.15 |
| Compound Name | (8bR,14aR)-11-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-8b,14a-dihydrophenanthro[10,9-b][1,4]benzodioxine-2,4,6,7-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.065185333333335 |
| Inchi | InChI=1S/C28H20O8/c29-15-5-14(6-16(30)8-15)2-1-13-3-4-24-25(7-13)36-27-19-12-22(33)21(32)11-18(19)26-20(28(27)35-24)9-17(31)10-23(26)34/h1-12,27-34H/b2-1+/t27-,28-/m1/s1 |
| Smiles | C1=CC2=C(C=C1/C=C/C3=CC(=CC(=C3)O)O)O[C@H]4[C@H](O2)C5=C(C6=CC(=C(C=C46)O)O)C(=CC(=C5)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Tibetica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassia Garrettiana (Plant) Rel Props:Source_db:cmaup_ingredients