Picrasin E
PubChem CID: 182116
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| Compound Synonyms | Picrasin E, 33204-38-5, (1S,2S,6S,7S,8R,12R,14S,15S,19S,20S)-8-hydroxy-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, CHEBI:80892, DTXSID00954812, C17052, Q27151388, 4a-Hydroxy-11-methoxy-4,7b,9,12a-tetramethyl-3a,4a,7a,7b,8,8a,9,12a,12b,12c-decahydro-2H-[1,3]dioxolo[3,4]phenanthro[10,1-bc]pyran-6,12(4H,5H)-dione, Picras-2-ene-1,16-dione, 14-hydroxy-2-methoxy-11,12-(methylenebis(oxy))-,(11R,12delta)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| 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@@H][C@][C@@]9[C@@H]C%13)OC=O)C6))))C))O))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC3OCOC3C3C4C(O)CCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,6S,7S,8R,12R,14S,15S,19S,20S)-8-hydroxy-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 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H30O7 |
| Scaffold Graph Node Bond Level | O=C1CC2CC3OCOC3C3C4C(=O)C=CCC4CC(O1)C23 |
| Inchi Key | MPKJVOULXZBGDT-ATNJLCLCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | picrasin e |
| Esol Class | Soluble |
| Functional Groups | C1OCCO1, CC(=O)OC, CO, COC(=CC)C(C)=O |
| Compound Name | Picrasin E |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| 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 |
| Inchi | InChI=1S/C22H30O7/c1-10-6-13(26-5)19(24)20(3)12(10)7-14-21(4)18(20)17-16(27-9-28-17)11(2)22(21,25)8-15(23)29-14/h6,10-12,14,16-18,25H,7-9H2,1-5H3/t10-,11+,12+,14-,16+,17-,18-,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@@H]([C@@]4(CC(=O)O3)O)C)OCO5)C)C)OC |
| 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