3-(2,7-Dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
PubChem CID: 134152729
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| Compound Synonyms | CHEMBL3978248 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 954.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C37H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZNFJLPFHAYLPB-UHFFFAOYSA-N |
| Fcsp3 | 0.1891891891891892 |
| Logs | -5.232 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.766 |
| Compound Name | 3-(2,7-Dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 588.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.376612654545458 |
| Inchi | InChI=1S/C37H32O7/c1-43-31-18-30(41)34(28-12-6-20-16-23(39)9-13-25(20)32(28)31)35-36(42)29(15-19-3-7-22(38)8-4-19)27-11-5-21-17-24(40)10-14-26(21)33(27)37(35)44-2/h3-4,7-10,13-14,16-18,38-42H,5-6,11-12,15H2,1-2H3 |
| Smiles | COC1=C2C(=C(C(=C1)O)C3=C(C(=C4CCC5=C(C4=C3OC)C=CC(=C5)O)CC6=CC=C(C=C6)O)O)CCC7=C2C=CC(=C7)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Formosana (Plant) Rel Props:Source_db:cmaup_ingredients