Methyl Kulonate
PubChem CID: 44567123
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| Compound Synonyms | Methyl kulonate, 22611-37-6, CHEBI:70529, methyl (2R)-2-[(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate, methyl (2R)-2-((5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)-6-methylhept-5-enoate, Methyl kulonic acid, CHEMBL517173, Q27138860 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | COC=O)[C@@H][C@@H][C@@H]O)C[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))CCC=CC)C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2R)-2-[(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H48O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CC=C3C4CCCC4CCC32)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLOYHDGVJFCYJK-RLIKWOGQSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8064516129032258 |
| Logs | -5.818 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.895 |
| Synonyms | methyl kulonate, methylkulonate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, COC(C)=O |
| Compound Name | Methyl Kulonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.500170200000002 |
| Inchi | InChI=1S/C31H48O4/c1-19(2)10-9-11-20(27(34)35-8)26-23(32)18-31(7)22-12-13-24-28(3,4)25(33)15-16-29(24,5)21(22)14-17-30(26,31)6/h10,12,20-21,23-24,26,32H,9,11,13-18H2,1-8H3/t20-,21+,23+,24+,26-,29-,30+,31-/m1/s1 |
| Smiles | CC(=CCC[C@H]([C@@H]1[C@H](C[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)OC)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Melia Dubia (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rhododendron Mucronulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all