Flemistrictin D
PubChem CID: 42607712
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| Compound Synonyms | Flemistrictin D, 84435-30-3, LMPK12120554, 1-(5,8-dihydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropan-1-one |
|---|---|
| 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=O)CCcccccc6)))))))))cO)ccc6O))OCC=C6))C)C |
| 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 | 522.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(5,8-dihydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O5 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)c1ccc2c(c1)C=CCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LJNJHJBBLPMBSN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 5.0 |
| Synonyms | flemistrictin d |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Flemistrictin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| 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 | -4.713730861538463 |
| Inchi | InChI=1S/C21H22O5/c1-21(2)12-11-14-17(23)16(20(25-3)18(24)19(14)26-21)15(22)10-9-13-7-5-4-6-8-13/h4-8,11-12,23-24H,9-10H2,1-3H3 |
| Smiles | CC1(C=CC2=C(C(=C(C(=C2O1)O)OC)C(=O)CCC3=CC=CC=C3)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Drimys Winteri (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Rubus Chroosepalus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all