(5R,6R)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one
PubChem CID: 44576021
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL489355 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,6R)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C25H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQRVYPVRZSAZBB-QKKBWIMNSA-N |
| Fcsp3 | 0.16 |
| Logs | -5.339 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.589 |
| Compound Name | (5R,6R)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.600464729411765 |
| Inchi | InChI=1S/C25H20O9/c1-33-19-4-10(2-3-15(19)28)21-14(9-26)12-7-16(29)17(30)8-13(12)25-23(21)24(32)22-18(31)5-11(27)6-20(22)34-25/h2-8,14,21,26-31H,9H2,1H3/t14-,21-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@H](C3=CC(=C(C=C3C4=C2C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydnocarpus Wightiana (Plant) Rel Props:Source_db:cmaup_ingredients