Negletein
PubChem CID: 471719
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Negletein, 29550-13-8, 5,6-Dihydroxy-7-methoxyflavone, Baicalein-7-methylether, 5,6-Dihydroxy-7-methoxy-2-phenyl-4H-chromen-4-one, 7-O-Methylbaicalein, 4H-1-Benzopyran-4-one, 5,6-dihydroxy-7-methoxy-2-phenyl-, 5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one, CHEMBL296800, DTXSID50183736, MFCD00017458, ST055981, 5,6-Dihydroxy-7-methoxy-2-phenyl-chromen-4-one, SCHEMBL718970, DTXCID90106227, CHEBI:190121, BCP33551, HY-N4285, BDBM50212750, LMPK12111097, AKOS024282370, FD65958, MS-24037, DB-047599, CS-0032637, E80605, 5,6-Dihydroxy-7-methoxyflavone, 7-O-Methylbaicalein, Baicalein-7-methyl ether, Negletein, 7-O-Methylbaicalein, NCGC00385058-01!5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one, 802-126-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccoccc=O)c6cc%10O))O)))))cccccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P0AES4, n.a., P09467 |
| Iupac Name | 5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTHLHHDJRXJGRX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.623 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.538 |
| Synonyms | negletein |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Negletein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| 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 | -3.420264923809524 |
| Inchi | InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O |
| Nring | 3.0 |
| 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 Desmos Chinensis (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Scutellaria Balcalensis (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Stachys Palustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all