Melitensin
PubChem CID: 14162547
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| Compound Synonyms | Melitensin, CHEMBL513441, MEGxp0_000791, ACon1_000762, NCGC00169384-01, (3S,3aR,4S,6S,7R,7aR)-4-hydroxy-7-[1-(hydroxymethyl)vinyl]-3,6-dimethyl-6-vinyl-3,3a,4,5,7,7a-hexahydrobenzofuran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | OCC=C)[C@@H][C@H]OC=O)[C@H][C@@H]5[C@H]C[C@@]9C)C=C))))O)))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC2O1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2O1 |
| Inchi Key | BJNRYKWHTCAVLA-JSXSYOHWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | melitensin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC, CC(=O)OC, CO |
| Compound Name | Melitensin |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O4/c1-5-15(4)6-10(17)11-9(3)14(18)19-13(11)12(15)8(2)7-16/h5,9-13,16-17H,1-2,6-7H2,3-4H3/t9-,10-,11+,12+,13-,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@@]([C@@H]([C@H]2OC1=O)C(=C)CO)(C)C=C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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