(3R,9S,10R)-9,10-dihydroxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-2,3,9,10-tetrahydropyrano[2,3-f]chromen-4-one
PubChem CID: 162890741
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,9S,10R)-9,10-dihydroxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-2,3,9,10-tetrahydropyrano[2,3-f]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C23H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UEXMDRWEQGYGLV-NJDIQBRYSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.994 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.199 |
| Compound Name | (3R,9S,10R)-9,10-dihydroxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-2,3,9,10-tetrahydropyrano[2,3-f]chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.715660212903227 |
| Inchi | InChI=1S/C23H26O8/c1-23(2)22(26)20(25)18-14(31-23)7-6-11-19(24)13(10-30-21(11)18)12-8-16(28-4)17(29-5)9-15(12)27-3/h6-9,13,20,22,25-26H,10H2,1-5H3/t13-,20+,22-/m0/s1 |
| Smiles | CC1([C@H]([C@@H](C2=C(O1)C=CC3=C2OC[C@H](C3=O)C4=CC(=C(C=C4OC)OC)OC)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cordia Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycosmis Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pedicularis Semitorta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients