Juncusol
PubChem CID: 72740
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Juncusol, 62023-90-9, 1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,7-diol, 5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol, NSC-220968, CHEMBL38650, 6T481HU7OI, NSC220968, 2,7-dihydroxy-1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene, 2,7-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,6-dimethyl-, NSC 220968, UNII-6T481HU7OI, SCHEMBL10477036, DTXSID70211080, HY-N5126, MCA02390, BDBM50537502, AKOS040760494, FS-7129, DA-74693, NCI60_001834, CS-0032470, 2, 5-ethenyl-9,10-dihydro-1,6-dimethyl-, Q18386250, 1,6-Dimethyl-5-vinyl-9,10-dihydro-phenanthrene-2,7-diol, 5-ETHENYL-9,10-DIHYDRO-1,6-DIMETHYL-2,7-PHENANTHRENEDIOL |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | C=CccC)cO)ccc6-cccccc6CC%10)))C))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Hydrophenanthrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q8TCC7, Q4U2R8 |
| Iupac Name | 5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT669 |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H18O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNVMKPYDOHZJLR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.274 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.686 |
| Synonyms | juncusol |
| Esol Class | Moderately soluble |
| Functional Groups | cC=C, cO |
| Compound Name | Juncusol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 266.3 |
| 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 | -4.792508 |
| Inchi | InChI=1S/C18H18O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4,7-9,19-20H,1,5-6H2,2-3H3 |
| Smiles | CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O |
| 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 Juncus Effusus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Juncus Inflexus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Kopsia Flavida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rhynchosia Minima (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Salvia Staminea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all