Fragilin
PubChem CID: 15559331
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| Compound Synonyms | Fragilin, 2-Chlorophyscion, 2026-19-9, UNII-5FI0O7S06V, 5FI0O7S06V, 2-Chloro-1,8-dihydroxy-3-methoxy-6-methylanthraquinone, 2-chloro-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione, 9,10-Anthracenedione, 2-chloro-1,8-dihydroxy-3-methoxy-6-methyl-, SCHEMBL23199021, CHEBI:144155, Q27261968 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COcccC=O)cccC)ccc6C=O)c%10cc%14Cl))O)))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-chloro-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H11ClO5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTBAOFRCWWQFHB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -5.636 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.746 |
| Synonyms | fragilin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cCl, cO, cOC |
| Compound Name | Fragilin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.03 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 318.71 |
| 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 | -4.465750763636364 |
| Inchi | InChI=1S/C16H11ClO5/c1-6-3-7-11(9(18)4-6)15(20)12-8(14(7)19)5-10(22-2)13(17)16(12)21/h3-5,18,21H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)Cl)O |
| 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 Asteriscus Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Isoberlinia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nicandra Physalodes (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Picradeniopsis Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Salix Alba (Plant) Rel Props:Reference:ISBN:9788190595216 - 7. Outgoing r'ship
FOUND_INto/from Salix Babylonica (Plant) Rel Props:Reference:ISBN:9780387706375 - 8. Outgoing r'ship
FOUND_INto/from Salix Caprea (Plant) Rel Props:Reference:ISBN:9780387706375; Standardization of Single Drugs of Unani Medicine Part - III - 9. Outgoing r'ship
FOUND_INto/from Salix Fragilis (Plant) Rel Props:Reference:ISBN:9780387706375 - 10. Outgoing r'ship
FOUND_INto/from Salix Tetrasperma (Plant) Rel Props:Reference:ISBN:9780387706375