Arnifolin
PubChem CID: 44559333
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| Compound Synonyms | arnifolin, CHEMBL452753, BDBM50433466 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CCC(C)C3CC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids, Pseudoguaiane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C[C@@H]5O))))))C)))OC=O)C5=C)))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CCC(O)C3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,5R,5aS,6S,8aR,9S,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC3CCC(=O)C3CC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OUCLBKPZGHAPKI-PFNWYZTJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.65 |
| Logs | -2.911 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.74 |
| Synonyms | arnifolin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, C=C1CCOC1=O, CC(C)=O, CO |
| Compound Name | Arnifolin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2561164000000007 |
| Inchi | InChI=1S/C20H26O6/c1-6-9(2)18(23)26-17-15-11(4)19(24)25-13(15)7-10(3)16-12(21)8-14(22)20(16,17)5/h6,10,12-13,15-17,21H,4,7-8H2,1-3,5H3/b9-6+/t10-,12+,13-,15-,16-,17+,20-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@]1(C(=O)C[C@@H]3O)C)C)OC(=O)C2=C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/148995 - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Asarifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phoebe Cinnamomifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trocholejeunea Sandvicensis (Plant) Rel Props:Source_db:cmaup_ingredients