2-(Hydroxymethyl)anthraquinone
PubChem CID: 87014
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| Compound Synonyms | 2-(Hydroxymethyl)anthraquinone, 17241-59-7, 2-(hydroxymethyl)anthracene-9,10-dione, 2-Hydroxymethylanthraquinone, Anthraquinone-2-methanol, 9,10-Anthracenedione, 2-(hydroxymethyl)-, MFCD00001236, 2-Hydroxymethyl-9,10-anthracenedione, CHEBI:28649, 2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione, 2-(hydroxymethyl)-9,10-anthraquinone, CCRIS 3522, EINECS 241-274-3, BRN 2120452, Anthraquinone, 2-(hydroxymethyl)-, SCHEMBL41511, 2-Hydroxymethyl-Anthraquinone, 4-08-00-02607 (Beilstein Handbook Reference), CHEMBL21049, 2-(Hydroxymethyl)anthraouinone, DTXSID10169278, BCP24351, HY-N7502, 2-hydroxymethyl-9,10-anthraquinone, 2-(Hydroxymethyl)anthraquinone, 97%, AKOS015856505, 9,10-Anthracenedione,2-(hydroxymethyl), 2-(Hydroxymethyl)anthra-9,10-quinone #, AS-63881, PD167284, DB-043896, CS-0131104, NS00025652, G12036, Q27103810 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| 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 | OCcccccc6)C=O)ccC6=O))cccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Anthracenes |
| Description | 2-hydroxymethylanthraquinone, also known as anthraquinone-2-methanol or hmaq-one, is a member of the class of compounds known as anthraquinones. Anthraquinones are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 2-hydroxymethylanthraquinone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-hydroxymethylanthraquinone can be found in turmeric, which makes 2-hydroxymethylanthraquinone a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(hydroxymethyl)anthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O3 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYKHAJGLEVKEAA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -3.944 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.272 |
| Synonyms | 2-(hydroxymethyl)-anthraquinone, 2-(hydroxymethyl)anthraquinone, 2-hydroxymethyl anthraquinone, 2-hydroxymethyl-anthraquinone |
| Esol Class | Soluble |
| Functional Groups | CO, cC(c)=O |
| Compound Name | 2-(Hydroxymethyl)anthraquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 238.24 |
| 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 | -3.439133733333333 |
| Inchi | InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2 |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO |
| 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 Curcuma Longa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172361150