(2R,3R,10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one
PubChem CID: 102132637
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C26H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIORVPJVCRDAIR-XMRYCRAHSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -4.23 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.0 |
| Compound Name | (2R,3R,10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 496.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.618001600000001 |
| Inchi | InChI=1S/C26H24O10/c1-33-20-6-12(7-21(34-2)24(20)32)13-9-22(31)35-19-10-16(28)14-8-18(30)25(36-26(14)23(13)19)11-3-4-15(27)17(29)5-11/h3-7,10,13,18,25,27-30,32H,8-9H2,1-2H3/t13-,18-,25-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2CC(=O)OC3=C2C4=C(C[C@H]([C@H](O4)C5=CC(=C(C=C5)O)O)O)C(=C3)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all