Sarothralin
PubChem CID: 354448
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Sarothralin, 96624-40-7, 4-[[3-benzoyl-2,6-dihydroxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one, DTXSID40326630, C09969, AC1L74CI, onin c, CTK3I7093, 4-((3-benzoyl-2,6-dihydroxy-4-(3-methylbut-2-enoxy)phenyl)methyl)-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one, CHEBI:9035, CHEMBL4292649, DTXCID30277743, NSC606405, NSC-606405, Q27108226 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCC(C(C)C3CCCCC3)C2)CC1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | CC=CCOcccO)ccc6C=O)cccccc6))))))))O))CC=CO)CC=O)C=C6O))C=O)CC)C)))))C)C))))))))))))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CCC(CC2CCCC(C(O)C3CCCCC3)C2)CC1 |
| Classyfire Subclass | Benzophenones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[3-benzoyl-2,6-dihydroxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H34O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(Cc2cccc(C(=O)c3ccccc3)c2)=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTSAWQOSUXMFIZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3225806451612903 |
| Logs | -2.529 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.162 |
| Synonyms | sarothralin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C1=C(O)C(C)=C(O)CC1=O, CC=C(C)C, cC(c)=O, cO, cOC |
| Compound Name | Sarothralin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 534.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.053343307692308 |
| Inchi | InChI=1S/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29(20)37/h7-12,15,17,32,35-37H,13-14H2,1-6H3 |
| Smiles | CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C=C2O)OCC=C(C)C)C(=O)C3=CC=CC=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strophanthus Divaricatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all