Bisnorstriatol
PubChem CID: 10431955
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| Compound Synonyms | bisnorstriatol, CHEMBL426392, 5-[14-(3,5-dihydroxyphenyl)tetradecyl]benzene-1,3-diol, 5-(14-(3,5-dihydroxyphenyl)tetradecyl)benzene-1,3-diol, SCHEMBL9396838, BDBM50203241, 1, 3-dihydroxy-5-[14''-(3'' '',5'' ''-dihydroxyphenyl)tetradecenyl]benzene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCC1CCCCC1)CCCCCCC1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | OcccCCCCCCCCCCCCCCcccO)ccc6)O))))))))))))))))))))ccc6)O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C(CCCCCCCC1CCCCC1)CCCCCCC1CCCCC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P06766 |
| Iupac Name | 5-[14-(3,5-dihydroxyphenyl)tetradecyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 9.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H38O4 |
| Scaffold Graph Node Bond Level | c1ccc(CCCCCCCCCCCCCCc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUXULJDSRDXUCR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.895 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.541 |
| Synonyms | bisnorstriatol |
| Esol Class | Poorly soluble |
| Functional Groups | cO |
| Compound Name | Bisnorstriatol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 414.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.525033200000002 |
| Inchi | InChI=1S/C26H38O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h15-20,27-30H,1-14H2 |
| Smiles | C1=C(C=C(C=C1O)O)CCCCCCCCCCCCCCC2=CC(=CC(=C2)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Panopsis Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all