5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol
PubChem CID: 145953651
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| Compound Synonyms | CHEMBL4168005 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 8.4 |
| Molecular Formula | C29H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNBVIZOPZQHBFX-OKGMQGNASA-N |
| Fcsp3 | 0.3103448275862069 |
| Logs | -2.594 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.955 |
| Compound Name | 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol |
| 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 | 3.0 |
| Esol | -7.52872950909091 |
| Inchi | InChI=1S/C29H36O4/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-15-25-27(31)18-24(19-28(25)32)13-12-23-14-16-26(30)29(33)17-23/h7,9,11-14,16-19,30-33H,5-6,8,10,15H2,1-4H3/b13-12+,21-9+,22-11+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=CC(=C(C=C2)O)O)O)/C)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients