Neogrifolin
PubChem CID: 9874426
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| Compound Synonyms | Neogrifolin, 23665-96-5, 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol, 4-farnesyl-5-methylresorcinol, 1,3-Benzenediol, 5-methyl-4-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-, CHEMBL4641877, 5-Methyl-6-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-1,3-benzenediol, 5-Methyl-4-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzene-1,3-diol, E,E,5-Methyl-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-1,3-benzenediol, 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol, 5-methyl-4-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol, starbld0006025, 2SLA8PNR99, MEGxm0_000089, ACon1_000698, CHEBI:170126, DTXSID701318136, HY-N8387, BDBM50537952, AKOS040762105, NCGC00169446-01, DA-56100, CS-0143829, BRD-K77797958-001-01-4, 1,3-Benzenediol, 5-methyl-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-, 1,3-Benzenediol, 5-methyl-4-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]-, 1,3-Benzenediol,5-methyl-4-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-, 5-Methyl-4-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-1,3-benzenediol, Resorcinol, 5-methyl-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)- |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Description | Constituent of Albatrellus ovinus. Neogrifolin is found in mushrooms. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Target Id | NPT78, NPT582 |
| Xlogp | 7.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C22H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWDIUXFSIWOGDP-VZRGJMDUSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.57 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Logd | 5.013 |
| Synonyms | 5-Methyl-6-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-1,3-benzenediol, E,E,5-Methyl-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-1,3-benzenediol, e,e,5-Methyl-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-1,3-benzenediol, 4-Farnesyl-5-methylresorcinol, 4-trans,trans-Farnesyl-5-methylresorcinol, (25S)-5alpha-Spirostan-3beta-ol, (3beta,5alpha,25S)-Spirostan-3-ol, 25S-Tigogenin |
| Compound Name | Neogrifolin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 328.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -6.082275199999999 |
| Inchi | InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-21-19(5)14-20(23)15-22(21)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ |
| Smiles | CC1=CC(=CC(=C1C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Araiostegiella Perdurans (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Balanops Australiana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Jenseni (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euonymus Tingens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hylocomium Splendens (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Kokoona Reflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Maesa Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Millettia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Monodora Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Pinus Strobus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pluchea Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Salacia Lehmbachii (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Salvia Yosgadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Sideritis Brevibracteata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Sideroxylon Cubense (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Viguiera Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients