Stipulin
PubChem CID: 10069091
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| Compound Synonyms | Stipulin, (E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one, (E)-1-(2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)prop-2-en-1-one, SCHEMBL633709, CHEMBL1169874, LMPK12120060, 1-[2,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one, 140614-21-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CC=CCccc/C=C/C=O)cccCC=CC)C))))ccc6O)))O))))))))ccc6O)))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UENVXGIVHQSJHZ-XYOKQWHBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.24 |
| Logs | -3.703 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.254 |
| Synonyms | stipulin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cO |
| Compound Name | Stipulin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.546575896551725 |
| Inchi | InChI=1S/C25H28O4/c1-16(2)5-9-19-13-18(7-11-22(19)26)8-12-23(27)21-14-20(10-6-17(3)4)24(28)15-25(21)29/h5-8,11-15,26,28-29H,9-10H2,1-4H3/b12-8+ |
| Smiles | CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC(=C(C=C2)O)CC=C(C)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Stipulacea (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362300; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Desmos Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dorstenia Barteri (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Thunbergia Fragrans (Plant) Rel Props:Source_db:npass_chem_all