Picrasin G
PubChem CID: 182244
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| Compound Synonyms | Picrasin G, 35598-69-7, (1S,2S,4S,6R,7S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione, CHEBI:80894, DTXSID80956975, C17054, Q27151391, 2,14-Dihydroxy-12-methoxypicras-12-ene-1,11,16-trione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C)C3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=CC)[C@][C@][C@H]C6=O))[C@]C)[C@@H]C[C@H]6OC=O)C%10)))))[C@H]C)C[C@@H]C6=O))O)))))))C))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC(O)C3C4C(O)CCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,4S,6R,7S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H28O7 |
| Scaffold Graph Node Bond Level | O=C1CC2C=CC(=O)C3C4C(=O)CCCC4CC(O1)C23 |
| Inchi Key | WUGDTWXOAUNOCM-NJECMDHZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | picrasin g |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, COC(C(C)=O)=C(C)C |
| Compound Name | Picrasin G |
| Exact Mass | 392.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 392.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H28O7/c1-9-6-12(22)18(25)19(3)11(9)7-13-20(4)17(19)15(24)16(27-5)10(2)21(20,26)8-14(23)28-13/h9,11-13,17,22,26H,6-8H2,1-5H3/t9-,11+,12+,13-,17-,19+,20-,21-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@]4(CC(=O)O3)O)C)OC)C)C)O |
| 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:Reference:ISBN:9788185042138