19-O-Acetylgnaphalin
PubChem CID: 182444
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| Compound Synonyms | 19-O-Acetylgnaphalin, 19-Acetylgnaphalin(terpene), 64756-04-3, Teucrin H3, Dispiro(furan-3(2H),1'(5'H)-naphthalene-5',2''-oxirane)-2,4'(4'aH)-dione, 4'a-((acetyloxy)methyl)-5-(3-furanyl)octahydro-2'-methyl-, (1'R,2'R,2''R,4'aS,5S,8'aS)-, DTXSID50983379, [5''-(Furan-3-yl)-6'-methyl-2'',8'-dioxohexahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a(6'H)-yl]methyl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2(CC(C3CCCC3)CC2C)C2CCCC3(CC3)C12 |
| Np Classifier Class | Colensane and Clerodane diterpenoids, Tetracyclic diterpenoids |
| Deep Smiles | CC=O)OC[C@@]C=O)C[C@H][C@@][C@H]6CCC[C@]%10CO3)))))))C[C@H]OC5=O)))ccocc5))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2(CC(C3CCOC3)OC2O)C2CCCC3(CO3)C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O7 |
| Scaffold Graph Node Bond Level | O=C1CCC2(CC(c3ccoc3)OC2=O)C2CCCC3(CO3)C12 |
| Inchi Key | IWEPQKLANYKTAS-UKLMFHPYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | teucrin h3 |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, COC(C)=O, C[C@@]1(C)CO1, coc |
| Compound Name | 19-O-Acetylgnaphalin |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26O7/c1-13-8-18(24)22(12-27-14(2)23)17(4-3-6-20(22)11-28-20)21(13)9-16(29-19(21)25)15-5-7-26-10-15/h5,7,10,13,16-17H,3-4,6,8-9,11-12H2,1-2H3/t13-,16+,17-,20+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC[C@]25CO5)COC(=O)C |
| 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