Arnicolide A
PubChem CID: 442145
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| Compound Synonyms | Arnicolide A, Dihydrohelenalin acetate, 36505-53-0, 6-O-Acetyldihydrohelenalin, Dihydrohelenalin acatate, 11alpha,13-dihydrohelenalinacetate, [(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] acetate, CHEBI:2829, CHEMBL425554, Azuleno(6,5-b)furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-3,4a,8-trimethyl-, (3S-(3alpha,3abeta,4beta,4aalpha,7abeta,8beta,9abeta))-, AC1L9CBQ, DTXSID50190006, (3S)-3,3aalpha,4,4a,7aalpha,8,9,9aalpha-Octahydro-4alpha-acetoxy-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5-dione, BDBM50433468, C09299, Q27105842 |
|---|---|
| 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 | CC=O)O[C@H][C@H][C@H]OC=O)[C@H]5C))))C[C@H][C@H][C@@]7C)C=O)C=C5)))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC3C(O)CCC3CCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | Q04206, n.a., P01103 |
| 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] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CC3C(=O)C=CC3CCC2O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NEIIKBWBBCJSQU-HESYKRBGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7058823529411765 |
| Logs | -2.679 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.16 |
| Synonyms | arnicolide, arnicolide a |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, O=C1C=CCC1 |
| Compound Name | Arnicolide A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| 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 | -2.3004196 |
| Inchi | InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/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 |
| 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 Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all