Anthrone
PubChem CID: 7018
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| Compound Synonyms | ANTHRONE, 90-44-8, 9(10H)-Anthracenone, Carbothrone, Anthranone, 9-Oxoanthracene, anthracen-9(10H)-one, 10H-anthracen-9-one, 9,10-Dihydro-9-oxoanthracene, Az-O, Anthracene, 9,10-dihydro-9-oxo-, CCRIS 3175, CHEBI:33835, HSDB 2158, NSC 1965, EINECS 201-994-0, UNII-FP0FJ7K744, MFCD00001187, FP0FJ7K744, DTXSID1049431, AI3-11256, ANTHRONE [MI], NSC-1965, (10H)-9-Anthracenone, CHEMBL124440, DTXCID0029391, Anthracen-9(10H)-one (Anthrone), 9,10-DIHYDROANTHRACEN-9-ONE, Anthrone (~90%), DITHRANOL IMPURITY A [EP IMPURITY], DITHRANOL IMPURITY A (EP IMPURITY), 9Oxoanthracene, 9,10-Dihydro-9-ketoanthracene, 9-anthrone, Anthracen-9(10H)-one, Dithranol Imp. A (EP), Anthrone, Dithranol Impurity A, 9(10h)anthracenone, Anthrone, 96%, Anthrone, ACS grade, 9,10Dihydro9oxoanthracene, Epitope ID:116188, SCHEMBL18143, Anthrone, analytical standard, Anthracene, 9,10dihydro9oxo, Anthrone, ACS reagent, 97%, Anthracene,10-dihydro-9-oxo-, 9 10-Dihydro-9-Ketoanthracene, NSC1965, STR00681, Tox21_202949, BBL019139, BDBM50060860, STL199162, AKOS000118893, CS-W010654, FA05585, HY-W009938, CAS-90-44-8, NCGC00260495-01, DA-01280, SY010357, A0509, NS00014375, EN300-19192, H10720, AP-065/41069590, Q411768, F0001-2207, 201-994-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | O=Ccccccc6Ccc%10cccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2CC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q4WQZ6, Q4WQY6, Q4WQZ7, Q4WQY7, Q4WQZ1, Q4WQY8, Q4WQZ2, Q4WQY9, Q4WQZ5, Q4WQZ0, Q4WQY5, Q9BEG3, O89049, Q9Z0J5, P19838 |
| Iupac Name | 10H-anthracen-9-one |
| Prediction Hob | 1.0 |
| Class | Anthracenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2Cc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJGDLRCDCYRQOQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -4.769 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.215 |
| Synonyms | 9(10H)-Anthracenone, 9,10-Dihydro-9-oxoanthracene, 9-Oxoanthracene, Anthranone, Az-O, Carbothrone, Anthrone, 9-anthrone, anthrone |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O |
| Compound Name | Anthrone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.9420446 |
| Inchi | InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2 |
| Smiles | C1C2=CC=CC=C2C(=O)C3=CC=CC=C31 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anthracenes |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/13990461 - 2. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15056949 - 3. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Emodi (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279