Emodin anthrone
PubChem CID: 122635
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| Compound Synonyms | Emodin anthrone, Emodinanthrone, 491-60-1, 1,3,8-Trihydroxy-6-methyl-10H-anthracen-9-one, emodin-9-anthrone, 1,3,8-Trihydroxy-6-methylanthrone, Frangula emodin anthrone, CHEMBL122192, 9(10H)-Anthracenone, 1,3,8-trihydroxy-6-methyl-, 77C500W1A2, 1,6,8-trihydroxy-3-methyl-10-hydroanthracen-9-one, 1,3,8-TRIHYDROXY-6-METHYL-9,10-DIHYDROANTHRACEN-9-ONE, Emodinanthranol, Emodinol, Protophyscihydrone, UNII-77C500W1A2, Frangulaemodinanthrone, Frangulaemodinanthranol, SCHEMBL6046328, DTXSID80197684, CHEBI:150013, LAJSXCAVRQXZIO-UHFFFAOYSA-N, BCP29231, HY-N9362, BDBM50060878, AKOS025401350, AC-1208, FE151701, TS-10156, CS-0159524, NS00094804, ANTHRONE, 1,3,8-TRIHYDROXY-6-METHYL-, G13662, 1,3,8,9-TETRAHYDROXY-6-METHYLANTHRACENE, 1,3,8-Trihydroxy-6-methyl-9(10H)-Anthracenone, 1,3,8-trihydroxy-6-methylanthracen-9(10H)-one, Q27266578, Emodinanthrone pound>>1,3,8-Trihydroxy-6-methyl-10H-anthracen-9-one 1,6,8-Trihydroxy-3-methyl-10-hydroanthracen-9-one 9(10H)-Anthracenone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | CcccCcccO)ccc6C=O)c%10cc%14)O)))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Anthracenes |
| Description | Isolated from Hypericum perforatum (St. John's wort). Emodinanthrone is found in many foods, some of which are alcoholic beverages, tea, herbs and spices, and garden rhubarb. |
| Scaffold Graph Node Level | OC1C2CCCCC2CC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9BEG3, Q9H244, P53396 |
| Iupac Name | 1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one |
| Prediction Hob | 1.0 |
| Class | Anthracenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2Cc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAJSXCAVRQXZIO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.369 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.948 |
| Synonyms | 1,3,8-Trihydroxy-6-methyl-9(10H)-anthracenone, 1,3,8-Trihydroxy-6-methylanthrone, 1,6,8-trihydroxy-3-methyl-10-hydroanthracen-9-one, 6-Methyl-1,3,8,9-anthracenetetrol, Emodin anthrone, Emodinanthranol, Emodinanthrone, Emodinol, Frangula emodin anthrone, Frangulaemodinanthranol, Frangulaemodinanthrone, Protophyscihydrone, Emodin-9-anthrone, 1,6,8-Trihydroxy-3-methyl-10-hydroanthracen-9-one, emodin anthrone, emodinanthranol |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | Emodin anthrone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.25 |
| 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 | -3.918461821052631 |
| Inchi | InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O |
| 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 Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baccharis Potosina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Boehmeria Platanifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cassia Occidentalis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cassia Tora (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cranfillia Fluviatilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Frangula Alnus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Frangula Purshiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Fridericia Triplinervia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Garcinia Polyantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 14. Outgoing r'ship
FOUND_INto/from Lilium Brownii (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Maclura Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Magnolia Figo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Myrsine Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Persicaria Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Polygonum Perfoliatum (Plant) Rel Props:Source_db:npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Ravenia Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Rhamnus Davurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Rhamnus Frangula (Plant) Rel Props:Source_db:npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Rheum Wittrocki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Rumex Acetosa (Plant) Rel Props:Reference:ISBN:9788185042114 - 29. Outgoing r'ship
FOUND_INto/from Rumex Crispus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Rumex Dentatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Reference:ISBN:9788171360536 - 34. Outgoing r'ship
FOUND_INto/from Senna Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Stevia Berlandieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Ventilago Calyculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all