methyl (3R,4S)-8-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate
PubChem CID: 162882740
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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 | methyl (3R,4S)-8-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C28H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SIGBUVLRAYETSQ-SIBVEZHUSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -4.517 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.352 |
| Compound Name | methyl (3R,4S)-8-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| 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 | -5.614448800000003 |
| Inchi | InChI=1S/C28H28O8/c1-32-20-12-21-25(18-7-5-14-9-16(29)6-8-17(14)24(18)20)26(28(31)35-4)19(13-36-21)15-10-22(33-2)27(30)23(11-15)34-3/h6,8-12,19,26,29-30H,5,7,13H2,1-4H3/t19-,26-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2COC3=CC(=C4C(=C3[C@H]2C(=O)OC)CCC5=C4C=CC(=C5)O)OC |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients