Aristolindiquinone
PubChem CID: 442723
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| Compound Synonyms | Aristolindiquinone, 86533-36-0, 4,5-dihydroxy-3,8-dimethylnaphthalene-1,2-dione, DTXSID80331925, C10300, 2,5-Dihydroxy-3,8-dimethyl-1,4-naphthalenedione, AC1L9DAN, CHEBI:2823, DTXCID60283019, HY-N2471, AKOS040760276, DA-61206, CS-0022741, Q27105837 |
|---|---|
| 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=CO)ccC=O)C6=O)))cC)ccc6O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1O |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dihydroxy-3,8-dimethylnaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10O4 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccccc2C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJBCQYINLQWMKL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.47 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.704 |
| Synonyms | aristolindiquinone, napthoquinone-aristolindiquinone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(O)ccC(=O)C1=O, cO |
| Compound Name | Aristolindiquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 218.2 |
| 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 | -2.5980895999999998 |
| Inchi | InChI=1S/C12H10O4/c1-5-3-4-7(13)9-8(5)12(16)11(15)6(2)10(9)14/h3-4,13-14H,1-2H3 |
| Smiles | CC1=C2C(=C(C=C1)O)C(=C(C(=O)C2=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 Aristolochia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all