Andalasin A
PubChem CID: 44576243
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| Compound Synonyms | andalasin A, CHEMBL484253, 2-(1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl)-5-((E)-2-(2,4-dihydroxyphenyl)ethenyl)benzene-1,3-diol, 2-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol, BDBM50260266, 329347-42-4 |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713 |
| Iupac Name | 2-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C28H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKNYNWYISFVUKM-OWOJBTEDSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.339 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.499 |
| Compound Name | Andalasin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.1285837333333335 |
| Inchi | InChI=1S/C28H24O8/c29-18-4-3-17(24(33)13-18)2-1-15-10-26(35)28(27(36)11-15)23(22-6-5-19(30)14-25(22)34)9-16-7-20(31)12-21(32)8-16/h1-8,10-14,23,29-36H,9H2/b2-1+ |
| Smiles | C1=CC(=C(C=C1O)O)/C=C/C2=CC(=C(C(=C2)O)C(CC3=CC(=CC(=C3)O)O)C4=C(C=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Gomezianus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all