Picrasin C
PubChem CID: 182145
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| Compound Synonyms | Picrasin C, Nigakilactone J, 33804-89-6, [(1S,2S,4S,6R,7S,9R,13S,14R,15S,16S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate, C08776, CHEBI:8203, DTXSID10955390, Picrasan-1,16-dione, 11-(acetyloxy)-2-hydroxy-12-methoxy-, (2alpha,11alpha,12beta)-, Q27107940, 2-Hydroxy-12-methoxy-1,16-dioxopicrasan-11-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | CO[C@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10OC=O)C))))[C@]C)[C@@H]C6)[C@H]C)C[C@@H]C6=O))O)))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,4S,6R,7S,9R,13S,14R,15S,16S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H34O7 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3C4C(=O)CCCC4CC(O1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XTAVFXFXCFHNNF-SEMNJSAISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.718 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.934 |
| Synonyms | picrasin c |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, COC |
| Compound Name | Picrasin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 422.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.729511600000001 |
| Inchi | InChI=1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10-,11-,13+,14+,15+,16-,18+,19-,20+,22-,23+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC)OC(=O)C)C)C)O |
| Nring | 4.0 |
| 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 Amaranthus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Piper Dilatatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all