Pongachalcone II
PubChem CID: 10712965
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| Compound Synonyms | Pongachalcone II, CHEMBL463206, 3-methoxy-4-hydroxylonchocarpin, BDBM50241694, LMPK12120083, PD181449 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC2CCCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COccc/C=C/C=O)cccccc6O))C=CCO6)C)C))))))))))))ccc6O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC2OCCCC2C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11926, n.a. |
| Iupac Name | (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT2680 |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNUBZQVPFKTBOZ-QPJJXVBHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.098 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.793 |
| Synonyms | pongachalcone il, pongachalkone ii |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cC=CC, cO, cOC |
| Compound Name | Pongachalcone II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| 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 | -4.8932316615384615 |
| Inchi | InChI=1S/C21H20O5/c1-21(2)11-10-15-18(26-21)9-6-14(20(15)24)16(22)7-4-13-5-8-17(23)19(12-13)25-3/h4-12,23-24H,1-3H3/b7-4+ |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC(=C(C=C3)O)OC)C |
| Nring | 3.0 |
| 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 Achillea Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cordia Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycosmis Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pedicularis Semitorta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788171360536 - 7. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all