Picrasin F
PubChem CID: 46173861
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| Compound Synonyms | Picrasin F, CHEBI:80893, C17053, Q27151390 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCCC3C3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@@H]OCO[C@H]5[C@@][C@][C@@]9[C@@H]C%13)OC=O)C6))))C))O))C)O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC3OCOC3C3C4C(O)CCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,6R,7R,8S,12R,14S,15S,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H30O8 |
| Scaffold Graph Node Bond Level | O=C1CC2CC3OCOC3C3C4C(=O)C=CCC4CC(O1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTNGNIZYEVURDF-FCESQLEQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.051 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.052 |
| Synonyms | picrasin f |
| Esol Class | Soluble |
| Functional Groups | C1OCCO1, CC(=O)OC, CO, COC(=CC)C(C)=O |
| Compound Name | Picrasin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 422.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8028388000000013 |
| Inchi | InChI=1S/C22H30O8/c1-10-6-12(27-5)17(24)19(2)11(10)7-13-20(3)16(19)15-18(29-9-28-15)21(4,25)22(20,26)8-14(23)30-13/h6,10-11,13,15-16,18,25-26H,7-9H2,1-5H3/t10-,11+,13-,15+,16-,18-,19+,20-,21-,22+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H]([C@@]([C@@]4(CC(=O)O3)O)(C)O)OCO5)C)C)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all