Lakoochin B
PubChem CID: 6479925
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| Compound Synonyms | lakoochin B, 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol, 4-((2E)-3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol, CHEMBL465156, BDBM50284018, 1,3-Benzenediol, 4-[(2E)-3,7-dimethyl-2,6-octadienyl]-5-(6-hydroxy-2-benzofuranyl)-6-(3-methyl-2-butenyl)-, 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxybenzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol, 672948-78-6 |
|---|---|
| Topological Polar Surface Area | 73.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P06276, O42275 |
| Iupac Name | 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Target Id | NPT439 |
| Xlogp | 8.6 |
| Molecular Formula | C29H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYIDABHGIYOYPG-KEBDBYFISA-N |
| Fcsp3 | 0.3103448275862069 |
| Logs | -2.132 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.973 |
| Compound Name | Lakoochin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 446.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.854103036363638 |
| Inchi | InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-14-24-26(32)17-25(31)23(13-9-19(3)4)29(24)28-15-21-11-12-22(30)16-27(21)33-28/h7,9-12,15-17,30-32H,6,8,13-14H2,1-5H3/b20-10+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C=C(C(=C1C2=CC3=C(O2)C=C(C=C3)O)CC=C(C)C)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Lakoocha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all