Mexicanolide
PubChem CID: 21596309
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Mexicanolide, Methyl 2-[(1R,2S,5R,6R,13S,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate, NSC 106502, methyl 2-((1R,2S,5R,6R,13S,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo(11.3.1.02,11.05,10)heptadec-10-en-16-yl)acetate, CHEMBL1080142 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C4CCC(C)C(CC3C2C1)C4C |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H]CC)C)C=O)[C@H]C=O)[C@]6C)[C@H]CC[C@@]C=C6C%10))CC=O)O[C@H]6cccoc5))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CC4C(O)CCC(C4O)C3CCC2C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | methyl 2-[(1R,2S,5R,6R,13S,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O7 |
| Scaffold Graph Node Bond Level | O=C1CC2=C3CC4C(=O)CCC(C4=O)C3CCC2C(c2ccoc2)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DNFJSIPZGYBGON-JCLAUGGVSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6296296296296297 |
| Logs | -4.697 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.84 |
| Synonyms | mexicanolide |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CC(C)=O, COC(C)=O, coc |
| Compound Name | Mexicanolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 468.5 |
| 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 |
| Esol | -4.190008729411766 |
| Inchi | InChI=1S/C27H32O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,24H,6,8,10-12H2,1-5H3/t16-,17-,19-,24-,26+,27+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=C1CC(=O)O[C@H]2C4=COC=C4)C[C@@H]5C(=O)[C@]3([C@H](C(C5=O)(C)C)CC(=O)OC)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Uncaria Gambir (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all