Withametelin F
PubChem CID: 71718234
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| Compound Synonyms | Withametelin F, (1S,2R,7S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-((1S,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo(3.3.1)nonan-4-yl)-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-one, (1S,2R,7S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one, CHEMBL2333592 |
|---|---|
| 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 | CC1CC2CC(CCC2C2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1C |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | O=CO[C@@H]C[C@]C6=C))C)OC[C@H]6[C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=CC6)))))O3 |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1C(O)OC2CC1OCC2C1CCC2C1CCC1C2CC2OC23CCCC(O)C13 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,2R,7S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC1OCC2C1CCC2C1CCC1C2CC2OC23CC=CC(=O)C13 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TWSTVCZSHMUIOQ-ZPRSOMTPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.211 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.156 |
| Synonyms | withametelin f |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)OC, CC=CC(C)=O, COC, C[C@H]1O[C@@]1(C)C |
| Compound Name | Withametelin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.496964200000002 |
| Inchi | InChI=1S/C28H36O5/c1-15-24(30)32-21-13-26(15,3)31-14-17(21)19-8-7-18-16-12-23-28(33-23)10-5-6-22(29)27(28,4)20(16)9-11-25(18,19)2/h5-6,16-21,23H,1,7-14H2,2-4H3/t16-,17-,18-,19+,20-,21+,23+,25-,26-,27-,28+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H]4CO[C@]5(C[C@H]4OC(=O)C5=C)C)C[C@@H]6[C@]7([C@@]3(C(=O)C=CC7)C)O6 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Datura Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all