Arnicolide C
PubChem CID: 14656910
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| Compound Synonyms | Arnicolide C, ArnicolideC, 34532-67-7, [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylpropanoate, (3aR)-4,4a,7aalpha,8,9,9aalpha-Hexahydro-4alpha-(isobutyryloxy)-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5(3H,3aalphaH)-dione, HY-N6842, AKOS030632143, NCGC00347562-02, DA-71042, MS-25050, 1ST167749, CS-0100261, E80740 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCC(C)C3CC2C1 |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | O=CCC)C))O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C=C5)))))C)))OC=O)[C@H]5C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC3C(O)CCC3CCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H26O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CC3C(=O)C=CC3CCC2O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WKUOPGZYLRFCHJ-APDQSUQKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.281 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.768 |
| Synonyms | arnicolide c |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, O=C1C=CCC1 |
| Compound Name | Arnicolide C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.4 |
| 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 | -3.0698544 |
| Inchi | InChI=1S/C19H26O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,9-13,15-16H,8H2,1-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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