Shanciol B
PubChem CID: 15834311
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| Compound Synonyms | Shanciol B, 208106-53-0, HY-N9814, AKOS040762704, DA-77823, CS-0203902 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[2-(3-hydroxyphenyl)ethyl]-7-methoxy-3,4-dihydro-2H-chromen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROBJEENLSUOGLU-WIOPSUGQSA-N |
| Fcsp3 | 0.28 |
| Logs | -4.247 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.853 |
| Compound Name | Shanciol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.195734819354839 |
| Inchi | InChI=1S/C25H26O6/c1-29-19-11-16(7-6-15-4-3-5-18(26)10-15)20-14-22(28)25(31-23(20)13-19)17-8-9-21(27)24(12-17)30-2/h3-5,8-13,22,25-28H,6-7,14H2,1-2H3/t22-,25+/m0/s1 |
| Smiles | COC1=CC(=C2C[C@@H]([C@H](OC2=C1)C3=CC(=C(C=C3)O)OC)O)CCC4=CC(=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients