Bolegrevilol
PubChem CID: 14376403
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| Compound Synonyms | Bolegrevilol, CHEMBL485669, CHEBI:185657, DTXSID001116117, 123941-64-0, 4-Acetoxy-5-geranylgeranyl-1,3-benzenediol, [2,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate, 1,2,4-Benzenetriol, 6-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl]-, 1-acetate, 2,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]phenyl acetate |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Description | Isolated from Suillus grevillei (larch bolete). Bolegrevilol is found in mushrooms. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [2,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C28H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZWQVUHXBWQZLY-MLAGYPMBSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -2.624 |
| Rotatable Bond Count | 13.0 |
| Logd | 5.136 |
| Synonyms | 4-Acetoxy-5-geranylgeranyl-1,3-benzenediol, Bolegrevilol |
| Compound Name | Bolegrevilol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 440.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.182418800000001 |
| Inchi | InChI=1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-18-26(30)19-27(31)28(25)32-24(6)29/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)O)OC(=O)C)/C)/C)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Derris Amazonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pemphis Acidula (Plant) Rel Props:Source_db:npass_chem_all