(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
PubChem CID: 102316581
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| Topological Polar Surface Area | 97.6 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C26H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRKFVXPFQQFSJD-BCHFMIIMSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | 0.157 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.572 |
| Compound Name | (2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 450.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.267455763636365 |
| Inchi | InChI=1S/C26H26O7/c1-30-21-12-20-18(17-6-4-13-8-15(27)5-7-16(13)24(17)21)11-19(28)26(33-20)14-9-22(31-2)25(29)23(10-14)32-3/h5,7-10,12,19,26-29H,4,6,11H2,1-3H3/t19-,26+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](CC3=C4CCC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients