Dalbergin
PubChem CID: 442768
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| Compound Synonyms | Dalbergin, 482-83-7, 6-Hydroxy-7-methoxy-4-phenylcoumarin, 6-hydroxy-7-methoxy-4-phenyl-2H-chromen-2-one, 6-hydroxy-7-methoxy-4-phenylchromen-2-one, 2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-4-phenyl-, CHEBI:4308, DTXSID60331943, MFCD00075721, SCHEMBL620349, CHEMBL1829658, DTXCID40283037, HY-N8347, LMPK12100003, AKOS015856200, FH66329, AS-77930, DA-72543, CS-0143446, NS00116190, G12201, Q27106329 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C(C2CCCCC2)C1 |
| Np Classifier Class | Neoflavonoids |
| Deep Smiles | COcccoc=O)ccc6cc%10O))))cccccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Neoflavonoids |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2CCCCC2O1 |
| Classyfire Subclass | Neoflavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-hydroxy-7-methoxy-4-phenylchromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O4 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)c2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZELSOYQOIUPBZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.713 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.959 |
| Synonyms | dalbergin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Dalbergin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.26 |
| 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 | -3.2295616 |
| Inchi | InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3 |
| Smiles | COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)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 Arnica Longifolia (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clerodendrum Indicum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Cearensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Cultrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dalbergia Latifolia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Dalbergia Melanoxylon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dalbergia Riparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoides (Plant) Rel Props:Reference:ISBN:9788185042145 - 11. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Dalbergia Spinosa (Plant) Rel Props:Reference:ISBN:9788172362300 - 13. Outgoing r'ship
FOUND_INto/from Dalbergia Stevensonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Dalbergia Volubilis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053 - 15. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Plumbago Auriculata (Plant) Rel Props:Source_db:npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Rubus Rigidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Senna Alata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362089