2,6-Phenanthrenediol, 1,5,7-trimethoxy-
PubChem CID: 11779542
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| Compound Synonyms | Denthyrsinin, 2,6-Phenanthrenediol, 1,5,7-trimethoxy-, 118169-17-8, 1,5,7-trimethoxyphenanthrene-2,6-diol, CHEMBL469491, SCHEMBL5804721, DTXSID70472452, HY-N12286, DA-72663, 2,6-dihydroxy-1,5,7-trimethoxyphenanthrene, CS-0897291, F92937 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | COcccccccc6cc%10O))OC))))cccc6OC)))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Phenanthrols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,7-trimethoxyphenanthrene-2,6-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLRLPRUFUGWYOL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.287 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.172 |
| Synonyms | 1,5,7-trimethoxy-phenanthrene-2,6-diol, 1,5,7-trimethoxyphenanthrene-2,6-diol |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC |
| Compound Name | 2,6-Phenanthrenediol, 1,5,7-trimethoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.261731090909091 |
| Inchi | InChI=1S/C17H16O5/c1-20-13-8-9-4-5-11-10(6-7-12(18)16(11)21-2)14(9)17(22-3)15(13)19/h4-8,18-19H,1-3H3 |
| Smiles | COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3OC)O)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Viminale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eulophia Spectabilis (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Lanaria Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nidema Boothii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Selaginella Labordei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all