3-(2,7-Dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
PubChem CID: 14863073
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| Compound Synonyms | CHEMBL185178, BDBM50160803, 4,4''''-Dimethoxy-9,10,9'''',10''''-tetrahydro-[1,3'''']biphenanthrenyl-2,7,2'''',7''''-tetraol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q25270, n.a. |
| Iupac Name | 3-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C30H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRKMCQJMXFPIDU-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -6.951 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.679 |
| Compound Name | 3-(2,7-Dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.850331733333334 |
| Inchi | InChI=1S/C30H26O6/c1-35-25-14-24(34)28(22-8-5-16-12-19(32)7-10-21(16)27(22)25)29-23(33)13-17-4-3-15-11-18(31)6-9-20(15)26(17)30(29)36-2/h6-7,9-14,31-34H,3-5,8H2,1-2H3 |
| Smiles | COC1=C2C(=C(C(=C1)O)C3=C(C=C4CCC5=C(C4=C3OC)C=CC(=C5)O)O)CCC6=C2C=CC(=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all