Datiscetin
PubChem CID: 5281610
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Datiscetin, 480-15-9, 2',3,5,7-Tetrahydroxyflavone, 3,5,7,2'-Tetrahydroxyflavone, 3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one, 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-, UNII-M8C5EH705I, AKALBIR, M8C5EH705I, CHEBI:75107, DATISCETIN [MI], 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-chromen-4-one, EINECS 207-541-3, 3,5,7-Trihydroxy-2-(2-hydroxyphenyl)-4-benzopyrone, 3,5,7-Trihydroxy-2-(2-Hydroxyphenyl)-4h-1-Benzopyran-4-One, C.I. NATURAL YELLOW 12, DTXSID50197378, C.I. 75630, 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-1-benzopyran-4-one, Datiscetin (16), MFCD00017307, SCHEMBL43916, CHEMBL503168, GTPL12440, DTXCID60119869, BDBM153270, HY-N8722, EX-A10851, LMPK12111622, AKOS028111775, CCG-208384, FT65739, NCGC00163533-01, DB-051496, CS-0148972, NS00021168, C10036, G91879, SR-05000002281, SR-05000002281-2, Q27105031 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OcccO)ccc6)occc6=O))O))cccccc6O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 459.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., O42275, P81908, Q86831, P05067, Q15118 |
| Iupac Name | 3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT78 |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCNLFPKXBGWWDS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.46 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.236 |
| Synonyms | datiscetin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Datiscetin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 286.24 |
| 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 | -3.3346913238095235 |
| Inchi | InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H |
| Smiles | C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)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 Datisca Cannabina (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Amoena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all