Emodin Triacetate
PubChem CID: 343129
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| Compound Synonyms | Emodin Triacetate, 6030-60-0, (4,5-diacetyloxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate, 6-Methyl-9,10-dioxo-9,10-dihydroanthracene-1,3,8-triyl triacetate, CHEMBL44247, Emodin-tetraacetate, Triacetylemodin, 1,3,8-Trihydroxy-6-methylanthraquinone Triacetate, 1,3,8-Tris(acetyloxy)-6-methyl-9,10-anthracenedione, , NSC382139, SCHEMBL4055898, DTXSID90321817, RVPRUQJQDGWKRY-UHFFFAOYSA-N, GAA03060, BDBM50005914, AKOS030239884, NSC 382139, NSC-382139, 1,3,8-triacetoxy-6-methylanthracene-9,10-dione, (4,5-diacetoxy-7-methyl-9,10-dioxo-2-anthryl) acetate, 6-Methyl-9,10-dioxo-9,10-dihydroanthracene-1,3,8-triyltriacetate, Acetic acid 3,8-diacetoxy-6-methyl-9,10-dioxo-9,10-dihydro-anthracen-1-yl ester |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08419, P08246, P00766, n.a. |
| Iupac Name | (4,5-diacetyloxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate |
| Prediction Hob | 1.0 |
| Target Id | NPT279 |
| Xlogp | 2.5 |
| Molecular Formula | C21H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVPRUQJQDGWKRY-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -5.987 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.002 |
| Compound Name | Emodin Triacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 396.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.776283096551725 |
| Inchi | InChI=1S/C21H16O8/c1-9-5-14-18(16(6-9)28-11(3)23)21(26)19-15(20(14)25)7-13(27-10(2)22)8-17(19)29-12(4)24/h5-8H,1-4H3 |
| Smiles | CC1=CC2=C(C(=C1)OC(=O)C)C(=O)C3=C(C2=O)C=C(C=C3OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhamnus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all