Islandicin
PubChem CID: 10151
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| Compound Synonyms | Islandicin, 476-56-2, Rhodomycelin, Rhodomycin, FUNICULOSIN, 1,4,5-Trihydroxy-2-methylanthracene-9,10-dione, ISLANDIN, Funiculosin (anthraquinone), 1,4,5-Trihydroxy-2-methylanthraquinone, CCRIS 3476, VVJ2ULR2M5, EINECS 207-506-2, NSC 264955, BRN 2059061, 1,4,5-Trihydroxy-2-methyl-9,10-anthracenedione, UNII-VVJ2ULR2M5, NSC264955, NSC-264955, ANTHRAQUINONE, 1,4,5-TRIHYDROXY-2-METHYL-, 9,10-Anthracenedione, 1,4,5-trihydroxy-2-methyl-, CHEBI:80733, DTXSID70197214, 4-08-00-03572 (Beilstein Handbook Reference), Funiculosin (VAN), 1,4,5-Trihydroxy-2-methylanthra-9,10-quinone, CHEMBL477724, SCHEMBL9172900, DTXCID80119705, 9, 1,4,5-trihydroxy-2-methyl-, Anthraquinone,4,5-trihydroxy-2-methyl-, NCI60_002123, DB-051465, NS00031712, 1,4,5-Trihydroxy-2-methylanthra-9,10-quinone #, 1,4,5-trihydroxy-2-methyl-anthracene-9,10-dione, Q27149783, 1,4,5-trihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthracyclines, Anthraquinones and anthrones |
| Deep Smiles | OccC)cccc6C=O)cccccc6C%10=O)))O)))))))))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1,4,5-trihydroxy-2-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHFHNVHRVKQQHN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -4.182 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.417 |
| Synonyms | islandicin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | Islandicin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 270.24 |
| 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 | -4.019588 |
| Inchi | InChI=1S/C15H10O5/c1-6-5-9(17)11-12(13(6)18)14(19)7-3-2-4-8(16)10(7)15(11)20/h2-5,16-18H,1H3 |
| Smiles | CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC=C3)O)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 Senna Occidentalis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Ventilago Denticulata (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Ventilago Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ventilago Maderaspatana (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042114