methyl (10R,11R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-1-methoxy-6,9,10,11-tetrahydro-5H-naphtho[1,2-g]chromene-11-carboxylate
PubChem CID: 162960209
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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 (10R,11R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-1-methoxy-6,9,10,11-tetrahydro-5H-naphtho[1,2-g]chromene-11-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C27H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YVGXQJWKQSCZIE-FNZWTVRRSA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -4.733 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.687 |
| Compound Name | methyl (10R,11R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-1-methoxy-6,9,10,11-tetrahydro-5H-naphtho[1,2-g]chromene-11-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/c1-31-23-10-15(6-7-21(23)29)20-13-34-22-9-14-4-5-16-8-17(28)11-24(32-2)25(16)18(14)12-19(22)26(20)27(30)33-3/h6-12,20,26,28-29H,4-5,13H2,1-3H3/t20-,26-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1C3=CC4=C(C=C3CC2)OC[C@H]([C@H]4C(=O)OC)C5=CC(=C(C=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