Arnicolide D
PubChem CID: 182199
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| Compound Synonyms | Arnicolide D, 34532-68-8, [(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-methylprop-2-enoate, (3aR)-4,4a,7aalpha,8,9,9aalpha-Hexahydro-4alpha-(methacryloyloxy)-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5(3H,3aalphaH)-dione, ArnicolideD, 11,13-Dihydrohelenalin methacrylate, CHEMBL187998, DTXSID40188078, CHEBI:182268, HY-N6843, JBA53268, AKOS030632142, 11alpha,13-dihydrohelenalinmethacrylate, NCGC00347858-02, DA-50709, Methacryl-dihydrohelenalin (Arnicolide D), MS-25004, CS-0100262, NS00094700, E80741, (3S,3AR,4S,4AR,7AR,8R,9AR)-3,4A,8-TRIMETHYL-2,5-DIOXO-3H,3AH,4H,7AH,8H,9H,9AH-AZULENO[6,5-B]FURAN-4-YL 2-METHYLPROP-2-ENOATE, [(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]uran-9-yl] 2-methylprop-2-enoate, 2-Propenoic acid, 2-methyl-, 2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8- trimethyl-2,5-dioxoazuleno(6,5-b)furan-4-yl ester, (3S-(3alpha,3abeta,4beta,4aalpha,7abeta,8beta,9abeta))- |
|---|---|
| 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 | C[C@@H]C[C@H]OC=O)[C@H][C@H]5[C@@H][C@][C@H]%10C=CC5=O)))))C))OC=O)C=C)C))))))C |
| 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 | 648.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | Q04206 |
| 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-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CC3C(=O)C=CC3CCC2O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NZESEVTYUVXOTC-APDQSUQKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.323 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.861 |
| Synonyms | arnicolide d |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)OC, CC(=O)OC, O=C1C=CCC1 |
| Compound Name | Arnicolide D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| 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 | -3.0069552 |
| Inchi | InChI=1S/C19H24O5/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/h6-7,10-13,15-16H,1,8H2,2-5H3/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 |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Centipeda Minima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all