3-Butenoic acid, 4-(3-acetyl-4,5,7,10-tetrahydroxy-2-anthracenyl)-3-hydroxy-, (E)-
PubChem CID: 6438887
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| Compound Synonyms | 150547-38-9, Tetracenomycin-F2, (E)-4-(3-acetyl-4,5,7,10-tetrahydroxyanthracen-2-yl)-3-hydroxybut-3-enoic acid, 3-Butenoic acid, 4-(3-acetyl-4,5,7,10-tetrahydroxy-2-anthracenyl)-3-hydroxy-, (E)-, CHEBI:198329, DTXSID101136598, (3E)-4-(3-Acetyl-4,5,7,10-tetrahydroxy-2-anthracenyl)-3-hydroxy-3-butenoic acid |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(3-acetyl-4,5,7,10-tetrahydroxyanthracen-2-yl)-3-hydroxybut-3-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHOSUPJHLBTMAV-YIXHJXPBSA-N |
| Fcsp3 | 0.1 |
| Logs | -2.725 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.842 |
| Compound Name | 3-Butenoic acid, 4-(3-acetyl-4,5,7,10-tetrahydroxy-2-anthracenyl)-3-hydroxy-, (E)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 384.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.426808 |
| Inchi | InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2-6,22-24,27-28H,7H2,1H3,(H,25,26)/b13-4+ |
| Smiles | CC(=O)C1=C(C=C2C=C3C=C(C=C(C3=C(C2=C1O)O)O)O)/C=C(\CC(=O)O)/O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Elongata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients