1-(2,7-Dihydroxy-4-methoxyphenanthren-1-yl)-8-(2-hydroxy-4,7-dimethoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol
PubChem CID: 11614664
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| Compound Synonyms | CHEMBL447029 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,7-dihydroxy-4-methoxyphenanthren-1-yl)-8-(2-hydroxy-4,7-dimethoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 10.8 |
| Molecular Formula | C46H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVRKBDXVSOFXIN-UHFFFAOYSA-N |
| Fcsp3 | 0.0869565217391304 |
| Logs | -10.336 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.948 |
| Compound Name | 1-(2,7-Dihydroxy-4-methoxyphenanthren-1-yl)-8-(2-hydroxy-4,7-dimethoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 730.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 730.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.33125870909091 |
| Inchi | InChI=1S/C46H34O9/c1-52-25-8-12-27-23(18-25)6-10-30-41(27)38(54-3)19-34(49)44(30)43-29-13-14-32-42(28(29)15-16-33(43)48)39(55-4)21-36(51)46(32)45-31-9-5-22-17-24(47)7-11-26(22)40(31)37(53-2)20-35(45)50/h5-21,47-51H,1-4H3 |
| Smiles | COC1=CC2=C(C=C1)C3=C(C=C(C(=C3C=C2)C4=C(C=CC5=C4C=CC6=C(C(=CC(=C56)OC)O)C7=C8C=CC9=C(C8=C(C=C7O)OC)C=CC(=C9)O)O)O)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cremastra Appendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all