3-O-Acetylpinobanksin
PubChem CID: 148556
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| Compound Synonyms | 52117-69-8, 3-O-Acetylpinobanksin, Pinobanksin 3-acetate, Pinobanksin-3-acetate, Pinobanksin acetate, Pinobanksin 3-O-acetate, [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate, (2R-trans)-3-(Acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzo pyran-4-one, CHEBI:80490, rac-Pinobanksin Acetate, 4H-1-Benzopyran-4-one, 3-(acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2R-trans)-, (2R,3R)-5,7-Dihydroxy-4-oxo-2-phenylchroman-3-yl acetate, 3-Acetylpinobanksin, SCHEMBL2438615, 3-O-Acetylpinobanksin, Pinobanksin 3-O-acetate, Pinobanksin 3-acetate, CHEMBL1094265, (2R,3R)-pinobanksin 3-acetate, DTXSID80200127, HY-N1854, AKOS030553614, (2R-trans)-3-(Acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one,3-(acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-,(2R,3R)-, DA-69989, FP157208, MS-24604, CS-0017723, E87108, Q27149541, [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-chroman-3-yl] acetate, 4H-1-Benzopyran-4-one, 3-(acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2R,3R)-, 4H-1-Benzopyran-4-one, 3-(acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2R-trans)-, (2R,3R)-3-(Acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one, (2R, |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Dihydroflavonols |
| Deep Smiles | CC=O)O[C@@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJYHZSNSMVEQEH-SJORKVTESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1764705882352941 |
| Rotatable Bond Count | 3.0 |
| Synonyms | pinobanksin-3-acetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, cC(C)=O, cO, cOC |
| Compound Name | 3-O-Acetylpinobanksin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3816035565217395 |
| Inchi | InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 |
| 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 Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Populus Deltoides (Plant) Rel Props:Reference:ISBN:9788185042145 - 10. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all