(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
PubChem CID: 101688276
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| Topological Polar Surface Area | 88.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-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 | C25H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KKBKTGYRMZXDKM-NLFFAJNJSA-N |
| Fcsp3 | 0.28 |
| Logs | -5.55 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.256 |
| Compound Name | (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.19223561935484 |
| Inchi | InChI=1S/C25H24O6/c1-29-22-10-14(4-8-19(22)27)25-20(28)11-18-17-6-3-13-9-15(26)5-7-16(13)24(17)23(30-2)12-21(18)31-25/h4-5,7-10,12,20,25-28H,3,6,11H2,1-2H3/t20-,25+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@@H](CC3=C4CCC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)O)O |
| 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