1,3-Dimethoxy-2-hydroxy-9,10-anthraquinone
PubChem CID: 15118825
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| Compound Synonyms | 19852-76-7, 1,3-dimethoxy-2-hydroxy-9,10-anthraquinone, 2-hydroxy-1,3-dimethoxyanthracene-9,10-dione, SCHEMBL18601894, 1,3-dimethoxy-2-hydroxyanthraquinone, AKOS040735423, FS-7804 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COccO)cOC))ccc6C=O)cccccc6C%10=O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-1,3-dimethoxyanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVVZBZBYGDTROV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -4.724 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.403 |
| Synonyms | 1,3-dimethoxy-2-hydroxyanthraquinone |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | 1,3-Dimethoxy-2-hydroxy-9,10-anthraquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| 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 | -3.436812542857143 |
| Inchi | InChI=1S/C16H12O5/c1-20-11-7-10-12(16(21-2)15(11)19)14(18)9-6-4-3-5-8(9)13(10)17/h3-7,19H,1-2H3 |
| Smiles | COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Oldenlandia Umbellata (Plant) Rel Props:Reference:ISBN:9770972795006