Secologanoside
PubChem CID: 14136854
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| Compound Synonyms | Secologanoside, 59472-23-0, Secologanoside 7-methyl ester, (2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid, (2S,3R,4S)-4-(Carboxymethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylic acid, (2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylic acid, Secologanoside (Standard), HY-N6876R, HY-N6876, AKOS040760115, AC-34172, DA-67516, MS-26494, CS-0100464, G17031 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | C=C[C@H][C@@H]OC=C[C@H]6CC=O)O))))C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O11 |
| Scaffold Graph Node Bond Level | C1=COC(OC2CCCCO2)CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGTONEMDTVVDMY-GRTPNEQMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.625 |
| Logs | -0.641 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.298 |
| Synonyms | secologanoside |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC(=O)O, CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1 |
| Compound Name | Secologanoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 390.34 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.6137142000000011 |
| Inchi | InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5-7,9,11-13,15-17,20-22H,1,3-4H2,(H,18,19)(H,23,24)/t6-,7+,9-,11-,12+,13-,15+,16+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC(=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 2. Outgoing r'ship
FOUND_INto/from Lonicera Confusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lonicera Hypoglauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lonicera Macranthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all