Methyl-mappain
PubChem CID: 134750551
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| Compound Synonyms | Methyl-mappain, CHEMBL4162596 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C30H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRXGJOGASBBDTM-FVFOHYRDSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.237 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.211 |
| Compound Name | Methyl-mappain |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.859782470588237 |
| Inchi | InChI=1S/C30H38O4/c1-20(2)8-7-9-22(5)11-14-25-16-23(19-29(34-6)30(25)33)12-13-24-17-27(31)26(28(32)18-24)15-10-21(3)4/h8,10-13,16-19,31-33H,7,9,14-15H2,1-6H3/b13-12+,22-11+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=CC(=C1)/C=C/C2=CC(=C(C(=C2)O)CC=C(C)C)O)OC)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