methyl (3R,4R)-8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate
PubChem CID: 162914301
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| Topological Polar Surface Area | 94.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (3R,4R)-8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C27H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PFVPDRFSJCIXBI-AFMDSPMNSA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -4.616 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.514 |
| Compound Name | methyl (3R,4R)-8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 462.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.534952305882354 |
| Inchi | InChI=1S/C27H26O7/c1-31-21-11-15(5-9-20(21)29)19-13-34-23-12-22(32-2)24-17-8-6-16(28)10-14(17)4-7-18(24)25(23)26(19)27(30)33-3/h5-6,8-12,19,26,28-29H,4,7,13H2,1-3H3/t19-,26+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2COC3=CC(=C4C(=C3[C@@H]2C(=O)OC)CCC5=C4C=CC(=C5)O)OC)O |
| 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