Aloe emodin anthrone
PubChem CID: 122840
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| Compound Synonyms | Aloe emodin anthrone, 6247-99-0, Aloeemodinanthron, AE-Anthrone, Aloe-emodin-9-anthrone, 1,8-dihydroxy-3-(hydroxymethyl)-10H-anthracen-9-one, J1GP8V92MP, 9(10H)-Anthracenone, 1,8-dihydroxy-3-(hydroxymethyl)-, UNII-J1GP8V92MP, NSC 658578, NSC-658578, CHEMBL415019, CHEBI:80709, DTXSID20211510, NSC658578, 1,8-DIHYDROXY-3-(HYDROXYMETHYL)ANTHRONE, ANTHRONE, 1,8-DIHYDROXY-3-(HYDROXYMETHYL)-, 1,8-DIHYDROXY-3-(HYDROXYMETHYL)-9(10H)-ANTHRACENONE, SCHEMBL12774916, DTXCID50134001, BDBM50060851, AKOS040750340, NCI60_020624, 1,8-Dihydroxy-3-hydroxymethyl-10H-anthracen-9-one, Q27149743, 1,8-dihydroxy-3-(hydroxymethyl)-9(10 h)-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 | OCcccCcccccc6C=O)c%10cc%14)O)))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2CC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,8-dihydroxy-3-(hydroxymethyl)-10H-anthracen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2Cc2ccccc21 |
| Inchi Key | AVZIASIVCYCZND-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | aloe-emodin anthrone |
| Esol Class | Soluble |
| Functional Groups | CO, cC(c)=O, cO |
| Compound Name | Aloe emodin anthrone |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H12O4/c16-7-8-4-10-6-9-2-1-3-11(17)13(9)15(19)14(10)12(18)5-8/h1-5,16-18H,6-7H2 |
| Smiles | C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=C(C=C3O)CO |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
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