Anthrasesamone C
PubChem CID: 641293
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| Compound Synonyms | Anthrasesamone C, 2-chloro-1,4-dihydroxy-3-(4-methylpent-3-enyl)anthracene-9,10-dione, 2-Chloro-1,4-dihydroxy-3-(4-methyl-pent-3-enyl)-anthraquinone, 2-chloro-1,4-dihydroxy-3-(4-methylpent-3-en-1-yl)anthra-9,10-quinone, 9,10-anthracenedione, 2-chloro-1,4-dihydroxy-3-(4-methyl-3-pentenyl)-, 638199-40-3 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-chloro-1,4-dihydroxy-3-(4-methylpent-3-enyl)anthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C20H17ClO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMNIOLUJTUKRAH-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.971 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.075 |
| Compound Name | Anthrasesamone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.082 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0586910000000005 |
| Inchi | InChI=1S/C20H17ClO4/c1-10(2)6-5-9-13-16(21)20(25)15-14(19(13)24)17(22)11-7-3-4-8-12(11)18(15)23/h3-4,6-8,24-25H,5,9H2,1-2H3 |
| Smiles | CC(=CCCC1=C(C2=C(C(=C1Cl)O)C(=O)C3=CC=CC=C3C2=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients