Saikosaponin E
PubChem CID: 21637632
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| Compound Synonyms | Saikosaponin E, 64340-44-9, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 13,28-Epoxy-16beta-hydroxyolean-11-en-3beta-yl 6-deoxy-3-O-(beta-D-glucopyranosyl)-beta-D-galactopyranoside, SCHEMBL8156551, CHEMBL3613720, HY-N4211, AKOS040760111, MS-31373, CS-0032445 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC46CCC7(CCCCC74)CCC56)C3)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@@H]6O))C)))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=C[C@@][C@@]6C)C[C@@H][C@@][C@H]6CCC)C)CC6)))))CO7)))O))))))))C)))))C))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H68O12 |
| Scaffold Graph Node Bond Level | C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQGDHYQRJRGMDG-CYMACDCKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9523809523809524 |
| Logs | -4.828 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.569 |
| Synonyms | saikosaponin e |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, CO, COC, CO[C@@H](C)OC |
| Compound Name | Saikosaponin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.471 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 765.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.609162800000002 |
| Inchi | InChI=1S/C42H68O12/c1-21-28(45)33(54-34-31(48)30(47)29(46)22(19-43)52-34)32(49)35(51-21)53-27-11-12-38(6)23(37(27,4)5)9-13-39(7)24(38)10-14-42-25-17-36(2,3)15-16-41(25,20-50-42)26(44)18-40(39,42)8/h10,14,21-35,43-49H,9,11-13,15-20H2,1-8H3/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,38+,39-,40+,41-,42+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| Nring | 8.0 |
| 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 Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Marginatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Polyclonum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bupleurum Rockii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all