Arteglasin A
PubChem CID: 169494
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Arteglasin A, 33204-39-6, [(1S,2S,6R,7S,12R,14S)-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] acetate, C09303, CHEBI:2850, CHEMBL4518431, DTXSID60954813, Oxireno(2,3)azuleno(4,5-b)furan-2(3H)-one, 4-(acetyloxy)-3a,4,5,7,7a,8a,8b,8c-octahydro-6,8a-dimethyl-3-methylene-, (3aR-(3aalpha,4alpha,7abeta,8abeta,8balpha,8cbeta))-, Q27105847, 6,8a-Dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,7,7a,8a,8b,8c-decahydrooxireno[2,3]azuleno[4,5-b]furan-4-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCCC3CC4CC4C32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H]CC=C[C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@][C@@H]C5)O3))C))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC1CC3OC3C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,6R,7S,12R,14S)-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H20O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC=C1CC3OC3C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IJNUSISHBLGZMG-JMZZHWKLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.587 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.08 |
| Synonyms | arteglasin a |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, CC(C)=C(C)C, C[C@H]1O[C@@]1(C)C |
| Compound Name | Arteglasin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| 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 | -2.1934204 |
| Inchi | InChI=1S/C17H20O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h11-15H,2,5-6H2,1,3-4H3/t11-,12+,13+,14-,15-,17+/m0/s1 |
| Smiles | CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O4)(O3)C |
| Nring | 4.0 |
| 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 Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all