Saikogenin E
PubChem CID: 21594254
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| Compound Synonyms | 13715-23-6, 13,28-Epoxyolean-11-ene-3beta,16beta-diol, Saikogenin E, (1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol, SCHEMBL1046353, CHEMBL5272979, CHEBI:189821 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC23CCC4(CCCCC42)CCC13 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O[C@H]C[C@@]C)[C@]C)CC[C@@H][C@][C@H]6C=C[C@]%10[C@H][C@]%14CO5))CCCC6)C)C))))))))))C)CC[C@@H]C6C)C))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O3 |
| Scaffold Graph Node Bond Level | C1=CC23OCC4(CCCCC42)CCC3C2CCC3CCCCC3C12 |
| Inchi Key | IUXCCCANLLMMGX-KTLSIJAESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | saikogenin e |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, CO, COC |
| Compound Name | Saikogenin E |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h9,13,19-23,31-32H,8,10-12,14-18H2,1-7H3/t19-,20+,21+,22-,23-,26-,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(C[C@@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)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 Buddleja Asiatica (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Reference:ISBN:9788172360481