[(3R,4R)-8-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-yl] acetate
PubChem CID: 102121477
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3R,4R)-8-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C28H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICFCQLYGQGOROO-WTYVLRPYSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -5.001 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.074 |
| Compound Name | [(3R,4R)-8-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 492.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.551448800000002 |
| Inchi | InChI=1S/C28H28O8/c1-14(29)36-28-20(16-10-23(33-3)27(31)24(11-16)34-4)13-35-22-12-21(32-2)25-18-8-6-17(30)9-15(18)5-7-19(25)26(22)28/h6,8-12,20,28,30-31H,5,7,13H2,1-4H3/t20-,28+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H](COC2=CC(=C3C(=C12)CCC4=C3C=CC(=C4)O)OC)C5=CC(=C(C(=C5)OC)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 - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients