Macranthol
PubChem CID: 180210
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| Compound Synonyms | Macranthol, 123941-73-1, 2,4-bis(2-hydroxy-5-prop-2-enylphenyl)-6-prop-2-enylphenol, DTXSID00154153, (1,1':3',1''-Terphenyl)-2,2'',4'-triol, 5,5',5''-tri-2-propenyl-, DTXCID3076644 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-bis(2-hydroxy-5-prop-2-enylphenyl)-6-prop-2-enylphenol |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C27H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFWKXAWFAQXEAK-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -3.982 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.097 |
| Compound Name | Macranthol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8383124 |
| Inchi | InChI=1S/C27H26O3/c1-4-7-18-10-12-25(28)22(14-18)21-16-20(9-6-3)27(30)24(17-21)23-15-19(8-5-2)11-13-26(23)29/h4-6,10-17,28-30H,1-3,7-9H2 |
| Smiles | C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C(=C2)C3=C(C=CC(=C3)CC=C)O)O)CC=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients