(2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-10-methoxy-2,3,4,5-tetrahydronaphtho[2,1-e][1]benzofuran-7-ol
PubChem CID: 155514367
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| Compound Synonyms | CHEMBL4440490 |
|---|---|
| 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 | (2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-10-methoxy-2,3,4,5-tetrahydronaphtho[2,1-e][1]benzofuran-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C26H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VPTSIGLOHGXNBE-DWXRJYCRSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -4.88 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.088 |
| Compound Name | (2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-10-methoxy-2,3,4,5-tetrahydronaphtho[2,1-e][1]benzofuran-7-ol |
| 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 | -5.031355763636364 |
| Inchi | InChI=1S/C26H26O7/c1-30-19-11-20-24(17-6-4-13-8-15(28)5-7-16(13)23(17)19)18(12-27)26(33-20)14-9-21(31-2)25(29)22(10-14)32-3/h5,7-11,18,26-29H,4,6,12H2,1-3H3/t18-,26+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](C3=C4CCC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients