Nepodin
PubChem CID: 100780
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| Compound Synonyms | Nepodin, 3785-24-8, Musizin, dianellidin, 1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone, Ethanone, 1-(1,8-dihydroxy-3-methyl-2-naphthalenyl)-, 2-Acetyl-1,8-dihydroxy-3-methylnaphthalene, 1-(1,8-Dihydroxy-3-methyl-naphthalen-2-yl)-ethanone, MUSIZINE, CHEBI:7520, UNII-XST9SRR6X4, XST9SRR6X4, NSC-365795, 1-(1,8-dihydroxy-3-methyl-naphthalen-2-yl)ethanone, DTXSID00191280, 1-(1,8-dihydroxy-3-methyl-2-naphthyl)ethanone, 1-(1,8-Dihydroxy-3-methyl-2-naphthalenyl)ethanone, 1-(1,8-dihydroxy-3-methyl-2-naphthalenyl)-ethanone, 2'-ACETONAPHTHONE, 1',8'-DIHYDROXY-3'-METHYL-, AC1L2PGU, Nepodin or Musizin, Nepodin (Standard), MFCD00238579, NSC 365795, CHEMBL508681, SCHEMBL1673268, HY-N5018R, DTXCID10113771, HY-N5018, BDBM50015232, NSC365795, AKOS022652018, FD65353, FS-2009, AC-34739, DB-016997, CS-0032082, C09954, F17724, AM-573/20891023, Q27107521, 1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethan-1-one, 2-Acetyl-1,8-dihydroxy-3-methylnaphthalene, Musizin, Nepodin, 1-(1,8-Dihydroxy-3-methyl-naphthalen-2-yl)-ethanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Naphthalenes and derivatives |
| Deep Smiles | CC=O)ccC)cccc6O))cO)ccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Naphthols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P79208, P05979 |
| Iupac Name | 1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12O3 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMLHPCALHMPJHS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.244 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.385 |
| Synonyms | dianellidin, musizin, nepodin |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | Nepodin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 216.23 |
| 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 | -3.5049631999999997 |
| Inchi | InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3 |
| Smiles | CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Dianella Ensifolia (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Dianella Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Frangula Alnus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ligularia Clivorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ludwigia Octovalvis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Myrsine Africana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/2778455 - 7. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Primula Rosea (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Rhamnus Frangula (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rhamnus Procumbens (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138 - 11. Outgoing r'ship
FOUND_INto/from Rhamnus Wightii (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093; ISBN:9788185042145 - 12. Outgoing r'ship
FOUND_INto/from Rumex Acetosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Rumex Chalepensis (Plant) Rel Props:Reference:ISBN:9788185042114 - 14. Outgoing r'ship
FOUND_INto/from Rumex Crispus (Plant) Rel Props:Reference:ISBN:9788185042114 - 15. Outgoing r'ship
FOUND_INto/from Rumex Dentatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Rumex Obtusifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Rumex Patientia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Zanthoxylum Arnottianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all