4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol
PubChem CID: 14487957
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol, CHEMBL484444, CHEBI:192324, DTXSID001120677, 126398-85-4, 1,3-Benzenediol, 4-methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-, (E,E,E)-, 4-methoxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]benzene-1,3-diol, 4-methoxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,3-diol |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Description | Isolated from Suillus granulatus (granulated bolete). 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol is found in mushrooms. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-methoxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C27H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYYFMQHGUZBMKD-MLAGYPMBSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -3.614 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.437 |
| Synonyms | 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol |
| Compound Name | 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.2226068 |
| Inchi | InChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-24-18-25(28)19-26(29)27(24)30-6/h10,12,14,16,18-19,28-29H,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)/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