24-Methylenedammarenol
PubChem CID: 15250873
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| Compound Synonyms | 24-methylenedammarenol, 24-Methylenedammarenol-, 2JRM253DH2, UNII-2JRM253DH2, 58346-04-6, (3beta)-24-Methylenedammar-20-en-3-ol, Dammar-20-en-3-ol, 24-methylene-, (3beta)-, (3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-(5-methyl-1,4-dimethylene-hexyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, 24-methylene-dammarenol, (3.BETA.)-24-METHYLENEDAMMAR-20-EN-3-OL, DAMMAR-20-EN-3-OL, 24-METHYLENE-, (3.BETA.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | C=CCC)C))CCC=C)[C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Description | 24-methylene-dammarenol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. 24-methylene-dammarenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24-methylene-dammarenol can be found in shea tree, soy bean, and tea, which makes 24-methylene-dammarenol a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methyl-5-methylidenehept-1-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H52O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Inchi Key | RBDGMBLJLFFILO-HVCSHQRCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 24-methylenedammarenol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | 24-Methylenedammarenol |
| Kingdom | Organic compounds |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-30(8)24(23)12-13-26-29(7)17-16-27(32)28(5,6)25(29)15-19-31(26,30)9/h20,23-27,32H,3-4,10-19H2,1-2,5-9H3/t23-,24-,25+,26-,27+,29+,30-,31-/m1/s1 |
| Smiles | CC(C)C(=C)CCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Vitellaria Paradoxa (Plant) Rel Props:Source_db:fooddb_chem_all