(1S,2S,4S,6R,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
PubChem CID: 101603254
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C)C3C2C(C1)CC1CCC(CC2CCCCC2)C(C)C13 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C[C@@H]C)[C@H][C@@]C6=O))C)[C@H]C=O)C=C[C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC(O)C3C2C(CC2CCC(OC4CCCCO4)C(O)C23)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,4S,6R,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H38O11 |
| Scaffold Graph Node Bond Level | O=C1CC2C=CC(=O)C3C4C(=O)C(OC5CCCCO5)CCC4CC(O1)C23 |
| Inchi Key | WURBSTOWFYGBJO-YZUVTYPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | picrasinoside a |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, COC(C(C)=O)=C(C)C, CO[C@@H](C)OC |
| Compound Name | (1S,2S,4S,6R,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione |
| Exact Mass | 538.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 538.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H38O11/c1-10-6-14(36-25-20(32)19(31)18(30)15(9-28)37-25)24(34)27(4)12(10)7-16-26(3)13(8-17(29)38-16)11(2)22(35-5)21(33)23(26)27/h10,12-16,18-20,23,25,28,30-32H,6-9H2,1-5H3/t10-,12+,13+,14+,15-,16-,18-,19+,20-,23+,25-,26-,27+/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@@H]4CC(=O)O3)C)OC)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Reference:ISBN:9788185042138