Mappain
PubChem CID: 5472227
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| Compound Synonyms | mappain, 5-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,2-diol, 5-((E)-2-(3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl)ethenyl)-3-((2E)-3,7-dimethylocta-2,6-dienyl)benzene-1,2-diol, NSC716997, CHEMBL515325, SCHEMBL19717921, BDBM50630091, NSC-716997, 319915-14-5 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C29H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJZKDVGLDGLPMB-ZVBRSKEYSA-N |
| Fcsp3 | 0.3103448275862069 |
| Logs | -3.142 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.388 |
| Compound Name | Mappain |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 448.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.638829509090911 |
| Inchi | InChI=1S/C29H36O4/c1-19(2)7-6-8-21(5)10-13-24-15-22(18-28(32)29(24)33)11-12-23-16-26(30)25(27(31)17-23)14-9-20(3)4/h7,9-12,15-18,30-33H,6,8,13-14H2,1-5H3/b12-11+,21-10+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=CC(=C1)/C=C/C2=CC(=C(C(=C2)O)CC=C(C)C)O)O)O)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all