Catenarin
PubChem CID: 10150
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| Compound Synonyms | CATENARIN, 476-46-0, Katenarin, Caterarin, 4-Hydroxyemodin, 1,4,5,7-tetrahydroxy-2-methylanthracene-9,10-dione, 1,4,6,8-TETRAHYDROXY-3-METHYLANTHRAQUINONE, CCRIS 5308, 1,4,5,7-Tetrahydroxy-2-methylanthraquinone, EHN5P96V6S, NSC 344022, BRN 2061086, Anthraquinone, 1,4,5,7-tetrahydroxy-2-methyl-, UNII-EHN5P96V6S, NSC-344022, 9,10-Anthracenedione, 1,4,5,7-tetrahydroxy-2-methyl-, 9,10-ANTHRACENEDIONE, 2-METHYL-1,4,5,7-TETRAHYDROXY-, DTXSID50197212, 4-08-00-03687 (Beilstein Handbook Reference), TETRAHYDROXY-2-METHYLANTHRAQUINONE, 1,4,5,7-, 1,4,5,7-TETRAHYDROXY-2-METHYL-9,10-ANTHRACENEDIONE, Catenarin (6CI), CHEMBL29860, SCHEMBL9175437, DTXCID60119703, NSC344022, FT66115, 9, 1,4,5,7-tetrahydroxy-2-methyl-, DB-051464, Anthraquinone,4,5,7-tetrahydroxy-2-methyl-, 1,4,5,7-tetrahydroxy-2-methyl-anthracene-9,10-dione, 1,4,5,7-Tetrahydroxy-2-methylanthra-9,10-quinone #, 1,4,5,7-tetrahydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione, Caterarin, Katenarin, 4-Hydroxyemodin, 1,4,5,7-Tetrahydroxy-2-methylanthroquinone |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4,5,7-tetrahydroxy-2-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H10O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWDXGKUTGQJJHJ-UHFFFAOYSA-N |
| Fcsp3 | 0.0666666666666666 |
| Logs | -4.104 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.151 |
| Compound Name | Catenarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 286.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8708389428571426 |
| Inchi | InChI=1S/C15H10O6/c1-5-2-8(17)11-12(13(5)19)14(20)7-3-6(16)4-9(18)10(7)15(11)21/h2-4,16-19H,1H3 |
| Smiles | CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ventilago Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all