4,5-Dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
PubChem CID: 5318245
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| Compound Synonyms | 5-Hydroxylapachol, 4,5-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione, CHEMBL1089642, 2,5-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1C |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=CCC=CO)ccC=O)C6=O)))cccc6O)))))))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1O |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccccc2C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDNKGOAYDCAKCR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -3.294 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.429 |
| Synonyms | 5-hydroxyalpachol |
| Esol Class | Soluble |
| Functional Groups | CC1=C(O)ccC(=O)C1=O, CC=C(C)C, cO |
| Compound Name | 4,5-Dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| 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 | -3.4203768105263155 |
| Inchi | InChI=1S/C15H14O4/c1-8(2)6-7-10-13(17)12-9(14(18)15(10)19)4-3-5-11(12)16/h3-6,16-17H,7H2,1-2H3 |
| Smiles | CC(=CCC1=C(C2=C(C=CC=C2O)C(=O)C1=O)O)C |
| 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 Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all