8-(2,5-Dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol
PubChem CID: 171350630
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL5266802 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C45H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRABKGVOXQIZSD-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -9.48 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.711 |
| Compound Name | 8-(2,5-Dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 722.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 722.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 722.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.978231333333337 |
| Inchi | InChI=1S/C45H38O9/c1-52-25-15-23-5-4-22-16-34(48)32(18-31(22)40(23)35(49)17-25)43-29-11-10-28-27(42(29)37(51)19-38(43)53-2)12-13-33(47)44(28)45-30-8-6-21-14-24(46)7-9-26(21)41(30)36(50)20-39(45)54-3/h7,9,12-20,46-51H,4-6,8,10-11H2,1-3H3 |
| Smiles | COC1=CC2=C(C3=CC(=C(C=C3CC2)O)C4=C(C=C(C5=C4CCC6=C5C=CC(=C6C7=C(C=C(C8=C7CCC9=C8C=CC(=C9)O)O)OC)O)O)OC)C(=C1)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Lungshengensis (Plant) Rel Props:Source_db:cmaup_ingredients