(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol
PubChem CID: 163046521
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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 | (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C26H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YKRCXMNCZKEBSM-DFBJGRDBSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -4.515 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.214 |
| Compound Name | (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-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 | -5.097355763636364 |
| Inchi | InChI=1S/C26H26O7/c1-30-21-11-14(27)10-18-15-6-7-20-24(17(15)5-4-16(18)21)25(28)19(12-33-20)13-8-22(31-2)26(29)23(9-13)32-3/h6-11,19,25,27-29H,4-5,12H2,1-3H3/t19-,25-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2COC3=C([C@H]2O)C4=C(C=C3)C5=C(CC4)C(=CC(=C5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients