Sarmentoside E
PubChem CID: 56840970
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| Compound Synonyms | Sarmentoside E, DTXSID80202904, 545-32-4, (1S,2S,5R,6R,9S,10R,12R,13S,15S)-9,13-dihydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-15-((3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-19-oxapentacyclo(10.5.2.01,13.02,10.05,9)nonadecan-18-one, (1S,2S,5R,6R,9S,10R,12R,13S,15S)-9,13-dihydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-15-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-18-one, DTXCID70125395 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C3CC3CC(C)C24CCC(CC2CCCCC2)CC34)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=COCC=C5)[C@H]CC[C@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@@]6CC[C@@H]C6)OCO[C@@H]C)[C@H][C@H][C@H]6O))O))O)))))))))C=O)O5)))O)))))))))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C3CC3OC(O)C24CCC(OC2CCCCO2)CC34)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,5R,6R,9S,10R,12R,13S,15S)-9,13-dihydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-15-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-18-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H40O11 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C3CC3OC(=O)C24CCC(OC2CCCCO2)CC34)CO1 |
| Inchi Key | YEZQJDLHLVLEJL-ZHTZAMPBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | sarmentoside e |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC1=CC(=O)OC1, CO, COC(C)OC |
| Compound Name | Sarmentoside E |
| Exact Mass | 564.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 564.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C29H40O11/c1-13-21(31)22(32)23(33)24(38-13)39-15-3-7-27-17-4-6-26(2)16(14-9-20(30)37-12-14)5-8-28(26,35)18(17)10-19(40-25(27)34)29(27,36)11-15/h9,13,15-19,21-24,31-33,35-36H,3-8,10-12H2,1-2H3/t13-,15-,16+,17-,18+,19+,21+,22+,23+,24?,26+,27+,28-,29+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H](C(O1)O[C@H]2CC[C@]34[C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5C[C@H]([C@@]3(C2)O)OC4=O)O)C7=CC(=O)OC7)C)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Strophanthus Gratus (Plant) Rel Props:Reference:ISBN:9788185042053