Teucroxide
PubChem CID: 56776181
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| Compound Synonyms | Teucroxide, 87587-49-3, (2aR,4S,6R,7R,9R,9aR)-5'-(furan-3-yl)-4,9-dihydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one, AKOS040734173, NCGC00385276-01, NS00097349 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC12CCCC13CCC1CCCC23 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC[C@]OC[C@]4[C@H]O)C[C@H][C@@]C6C[C@@H]C%12)O))))CCOC5=O)))cccoc5))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC12CCCC13COC1CCCC23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2aR,4S,6R,7R,9R,9aR)-5'-(furan-3-yl)-4,9-dihydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O7 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC12CCCC13COC1CCCC23 |
| Inchi Key | PEEGIHKIWQFTKW-PWEDHXQCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | teucroxide |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC(C)=O, coc |
| Compound Name | Teucroxide |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O7/c1-11-4-16(23)20-10-26-18(20,9-21)6-13(22)5-15(20)19(11)7-14(27-17(19)24)12-2-3-25-8-12/h2-3,8,11,13-16,21-23H,4-7,9-10H2,1H3/t11-,13+,14?,15?,16-,18+,19-,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@]23CO[C@@]2(C[C@H](CC3[C@@]14CC(OC4=O)C5=COC=C5)O)CO)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Chamaedrys (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Teucrium Scordium (Plant) Rel Props:Reference:ISBN:9788185042138