Eurostoside
PubChem CID: 20839507
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| Compound Synonyms | Eurostoside, 85802-33-1, CHEMBL1080020, AKOS040734226, NCGC00384573-01, [(1S)-1,4a,5,7aalpha-Tetrahydro-4aalpha,5alpha-dihydroxy-7-[[[(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]methyl]cyclopenta[c]pyran-1alpha-yl]beta-D-glucopyranoside, NCGC00384573-01_C24H28O11_2-Propenoic acid, 3-(4-hydroxyphenyl)-, [(1S,4aR,5S,7aS)-1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxycyclopenta[c]pyran-7-yl]methyl ester, (2E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCC2CCCC(CC3CCCCC3)C21 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@H]5O)))COC=O)/C=C/cccccc6))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCC2CCOC(OC3CCCCO3)C21 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28O11 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1=CCC2C=COC(OC3CCCCO3)C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQTBTFHCLVMGBP-WXUDOLSOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4583333333333333 |
| Logs | -1.975 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.714 |
| Synonyms | eurostoside |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO, CO[C@H](C)O[C@H]1CCC=CO1, c/C=C/C(=O)OC, cO |
| Compound Name | Eurostoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 492.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.0386145428571436 |
| Inchi | InChI=1S/C24H28O11/c25-10-17-20(29)21(30)22(31)24(34-17)35-23-19-13(9-16(27)15(19)7-8-32-23)11-33-18(28)6-3-12-1-4-14(26)5-2-12/h1-9,15-17,19-27,29-31H,10-11H2/b6-3+/t15-,16+,17+,19+,20+,21-,22+,23-,24-/m0/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)/C=C/C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lamium Album (Plant) Rel Props:Source_db:npass_chem_all