laccaic acid B
PubChem CID: 5491366
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| Compound Synonyms | LACCAIC ACID B, 17249-00-2, 3,5,6,8-tetrahydroxy-7-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-9,10-dioxoanthracene-1,2-dicarboxylic acid, CHEBI:90188, DTXSID10169319, 3,5,6,8-tetrahydroxy-7-(2-hydroxy-5-(2-hydroxyethyl)phenyl)-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid, 1,2-Anthracenedicarboxylic acid, 9,10-dihydro-3,5,6,8-tetrahydroxy-7-(2-hydroxy-5-(2-hydroxyethyl)phenyl)-9,10-dioxo-, 3,5,6,8-TETRAHYDROXY-7-[2-HYDROXY-5-(2-HYDROXYETHYL)PHENYL]-9,10-DIOXO-9,10-DIHYDROANTHRACENE-1,2-DICARBOXYLIC ACID, 3,5,6,8-tetrahydroxy-7-(2-hydroxy-5-(2-hydroxyethyl)phenyl)-9,10-dioxoanthracene-1,2-dicarboxylic acid, SCHEMBL2137865, DTXCID9091810, AKOS040752373, HY-125434, Q27162389 |
|---|---|
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,6,8-tetrahydroxy-7-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-9,10-dioxoanthracene-1,2-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C24H16O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVLPXKYBBOURAF-UHFFFAOYSA-N |
| Fcsp3 | 0.0833333333333333 |
| Logs | -3.847 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.577 |
| Compound Name | laccaic acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.064 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 496.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.835056800000002 |
| Inchi | InChI=1S/C24H16O12/c25-4-3-7-1-2-10(26)8(5-7)13-20(30)17-16(22(32)21(13)31)18(28)9-6-11(27)14(23(33)34)15(24(35)36)12(9)19(17)29/h1-2,5-6,25-27,30-32H,3-4H2,(H,33,34)(H,35,36) |
| Smiles | C1=CC(=C(C=C1CCO)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toxicodendron Vernicifluum (Plant) Rel Props:Source_db:cmaup_ingredients