Chrysophanol-9-anthrone
PubChem CID: 68111
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| Compound Synonyms | Chrysophanol-9-anthrone, Chrysophanol anthrone, Chrysothrone, 491-58-7, 1,8-Dihydroxy-3-methylanthracen-9(10H)-one, Chrysophanic acid 9-anthrone, Chrysophanic acid-9-anthrone, Chrysophanolanthrone, 1,8-dihydroxy-3-methyl-10H-anthracen-9-one, CHEBI:3686, CHEMBL122196, 1,8-dihydroxy-3-methylanthrone, 1,8-dihydroxy-3-methyl-9(10H)-anthracenone, 6307EF51M1, Chrysarobin (pure substance), CHRYSAROBIN CRUDE FROM GOA POWDER, CCRIS 644, UNII-6307EF51M1, Chrysophanolanthron, EINECS 207-740-5, Anthrone, 1,8-dihydroxy-3-methyl-, CHRYSAROBINUM, Spectrum_001297, SpecPlus_000166, AI3-16523, CHRYSAROBIN [MI], Spectrum2_000592, Spectrum3_001277, Spectrum4_001657, Spectrum5_000533, CHRYSAROBINUM [HPUS], BSPBio_002874, CHRYSAROBIN [WHO-DD], KBioGR_002153, KBioSS_001777, DivK1c_006262, SPBio_000464, SCHEMBL1003557, KBio1_001206, KBio2_001777, KBio2_004345, KBio2_006913, KBio3_002374, DTXSID20197683, ZZBWSNKBZKPGAK-UHFFFAOYSA-N, BDBM50060892, CCG-39165, LMPK13040005, NCGC00178414-01, 1,8-DIHYDROXY-3-METHYL-9-ANTHRONE, NS00031863, 9(10H)-Anthracenone, 1,8-dihydroxy-3-methyl-, SR-05000002486, SR-05000002486-1, Q27106164 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | CcccCcccccc6C=O)c%10cc%14)O)))))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Anthracenes |
| Description | Chrysophanol-9-anthrone, also known as chrysarobin or chrysothrone, is a member of the class of compounds known as anthracenes. Anthracenes are organic compounds containing a system of three linearly fused benzene rings. Thus, chrysophanol-9-anthrone is considered to be an aromatic polyketide lipid molecule. Chrysophanol-9-anthrone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Chrysophanol-9-anthrone can be found in sorrel, which makes chrysophanol-9-anthrone a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1C2CCCCC2CC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9BEG3, n.a. |
| Iupac Name | 1,8-dihydroxy-3-methyl-10H-anthracen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O3 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2Cc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZBWSNKBZKPGAK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.443 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.13 |
| Synonyms | CHRYSOPHANOL-ANTHRONE, 1,8-dihydroxy-3-methyl-9-anthrone, chrysarobin, chrysophanic acid 9-anthrone, chrysophanic acid-9-anthrone, chrysophanic-acid-9-anthrone, chrysophanol anthrone, chrysophanol-anthrone, chrysothrone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | Chrysophanol-9-anthrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 240.25 |
| 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 | -4.065732933333333 |
| Inchi | InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=CC=C3O |
| 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 Baccharis Potosina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cassia Obtusifolia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cranfillia Fluviatilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Frangula Purshiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fridericia Triplinervia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Garcinia Polyantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Maclura Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Magnolia Figo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ravenia Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rumex Acetosa (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rumex Crispus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 12. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Reference:ISBN:9788185042084 - 14. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 15. Outgoing r'ship
FOUND_INto/from Stevia Berlandieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Vataireopsis Araroba (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279