Coelogin
PubChem CID: 442697
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| Compound Synonyms | Coelogin, 82358-31-4, YXK63FJ32R, UNII-YXK63FJ32R, C10251, 9,10-Dihydro-7,8-dimethoxy-5H-phenanthro(4,5-bcd)pyran-2,6-diol, 6,7-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-5,13-diol, 5H-Phenanthro(4,5-bcd)pyran-2,6-diol, 9,10-dihydro-7,8-dimethoxy-, AC1L9D92, 5H-Phenanthro[4,5-bcd]pyran-2,6-diol, 9,10-dihydro-7,8-dimethoxy-, CHEBI:3806, DTXSID50331912, Q18348155, 7,8-dimethoxy-9,10-dihydro-5H-naphtho(8,1,2-cde)chromene-2,6-diol |
|---|---|
| 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 | C1CC2CCC3CCCC4CCC(C1)C2C34 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | COccO)cCOcc-c6cc%10OC)))CCc6ccc%10)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CC2CCC3CCCC4OCC(C1)C2C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-5,13-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Is Pains | False |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O5 |
| Scaffold Graph Node Bond Level | c1cc2c3c(c1)COc1cccc(c1-3)CC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QLYYIQVXUQYKGV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2941176470588235 |
| Logs | -4.049 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.65 |
| Synonyms | coelogin |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | Coelogin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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 | -3.6241583636363632 |
| Inchi | InChI=1S/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3 |
| Smiles | COC1=C(C(=C2COC3=CC(=CC4=C3C2=C1CC4)O)O)OC |
| Nring | 4.0 |
| 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 Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coelogyne Corymbosa (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Coelogyne Cristata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coelogyne Nitida (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362133; ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Coelogyne Ovalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all