Effusol
PubChem CID: 100801
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| Compound Synonyms | EFFUSOL, 73166-28-6, 5-ethenyl-1-methyl-9,10-dihydrophenanthrene-2,7-diol, NSC 371300, 2,7-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1-methyl-, NSC-371300, UNII-S436Y000RU, CHEMBL205119, DTXSID00223419, S436Y000RU, 1-methyl-5-vinyl-9,10-dihydrophenanthrene-2,7-diol, 5-Ethenyl-9,10-dihydro-1-methyl-2,7-phenanthrenediol, 2,7-DIHYDROXY-1-METHYL-5-VINYL-9,10-DIHYDROPHENANTHRENE, NSC371300, SCHEMBL23268430, DTXCID50145910, HY-N5130, BDBM50180512, MSK177838, AKOS040760375, DA-63116, MS-23564, CS-0032482, Effusol2,7-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1-methyl- |
|---|---|
| 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=CcccO)ccc6-cccccc6CC%10)))C))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Hydrophenanthrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P03372, Q92731, P9WH09, Q4U2R8, Q8TCC7 |
| Iupac Name | 5-ethenyl-1-methyl-9,10-dihydrophenanthrene-2,7-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT108, NPT248, NPT665, NPT669 |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEXAPRXWKRZPCK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.373 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.489 |
| Synonyms | effusol |
| Esol Class | Moderately soluble |
| Functional Groups | cC=C, cO |
| Compound Name | Effusol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 252.31 |
| 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 | -4.495809021052631 |
| Inchi | InChI=1S/C17H16O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3,6-9,18-19H,1,4-5H2,2H3 |
| Smiles | CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)O)C=C)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 Juncus Bufonius (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Juncus Effusus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Juncus Inflexus (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Juncus Prismatocarpus (Plant) Rel Props:Reference: