Methyl angolensate
PubChem CID: 21596327
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| Compound Synonyms | METHYL ANGOLENSATE, methyl 2-[(1S,3S,7R,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate, methylangolensate, CHEMBL483006, NCGC00384921-01, NCGC00384921-01_C27H34O7_Methyl [(1S,3S,7R,8R,9R,12S,13S)-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0~1,12~.0~3,8~]heptadec-7-yl]acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC13CC(C)CC(C4CCCC4)C1CCC2C3C |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@@H][C@]C)[C@H]CC=O)C6C)C))))O[C@@]C=C)[C@@H]6CC[C@@]6C)[C@@H]OC=O)C%10)))ccocc5 |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2CCC3C(C4CCOC4)OC(O)CC13OC1CC(O)CCC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | methyl 2-[(1S,3S,7R,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O7 |
| Scaffold Graph Node Bond Level | C=C1C2CCC3C(c4ccoc4)OC(=O)CC13OC1CC(=O)CCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YNMYHRYTRCKSMI-SQHTYAHXSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.152 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.081 |
| Synonyms | methyl angolensate, methylangolensate |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=O, COC, COC(C)=O, coc |
| Compound Name | Methyl angolensate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 470.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 470.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.322207929411766 |
| Inchi | InChI=1S/C27H34O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-18,20,23H,1,7,9,11-13H2,2-6H3/t17-,18-,20-,23-,25-,26+,27-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=C)[C@]1(CC(=O)O[C@H]2C4=COC=C4)O[C@@H]5[C@]3([C@H](C(C(=O)C5)(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 |
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