[(1R,2R,3R)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methanone
PubChem CID: 484754
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Caraphenol C, [(1R,2R,3R)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methanone, 1-[(1R,2R,3R)-2-(3,5-Dihydroxy-phenyl)-4,6-dihydroxy-3-(4-hydroxy-phenyl)-indan-1-yl]-1-(4-hydroxy-phenyl)-methanone, CHEMBL1939066, SCHEMBL13927453, [(1R,2R,3R)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)indan-1-yl]-(4-hydroxyphenyl)methanone |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2R,3R)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methanone |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C28H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNTKNQXSDDQTKC-WEWMWRJBSA-N |
| Fcsp3 | 0.1071428571428571 |
| Logs | -4.805 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.006 |
| Compound Name | [(1R,2R,3R)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.734585971428571 |
| Inchi | InChI=1S/C28H22O7/c29-17-5-1-14(2-6-17)24-25(16-9-19(31)11-20(32)10-16)27(22-12-21(33)13-23(34)26(22)24)28(35)15-3-7-18(30)8-4-15/h1-13,24-25,27,29-34H/t24-,25+,27-/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@H]([C@H](C3=C2C(=CC(=C3)O)O)C(=O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all