Tagitinin B
PubChem CID: 101967036
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| Compound Synonyms | Tagitinin B, 59979-59-8, Propanoic acid, 2-methyl-, (3aR,4R,6S,8S,9S,10Z,11aR)-2,3,3a,4,5,6,7,8,9,11a-decahydro-8,9-dihydroxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3ar,4r,6r,11ar)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3ah,4h,5h,11ah-cyclodeca(b)furan-4-yl 2-methylpropanoate, (3AR,4R,6R,11AR)-6-HYDROXY-6,10-DIMETHYL-3-METHYLIDENE-2,9-DIOXO-3AH,4H,5H,11AH-CYCLODECA[B]FURAN-4-YL 2-METHYLPROPANOATE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CCC(CCC2C1C)C3 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O=CCC)C))O[C@@H]C[C@]C)C[C@@H][C@@]O5)/C=C[C@@H][C@@H]%10C=C)C=O)O5))))))/C))O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CCC(CCC21)O3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2Z,4R,8R,9R,11S,13S)-1,13-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H26O7 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C=CC3CCC(CCC12)O3 |
| Inchi Key | LTBIOJZYGWJYTH-COZIICTNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | tagitinin b |
| Esol Class | Soluble |
| Functional Groups | C/C(=C/C)[C@](C)(O)OC, C=C1CCOC1=O, CC(=O)OC, CO |
| Compound Name | Tagitinin B |
| Exact Mass | 366.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H26O7/c1-9(2)16(21)25-13-7-18(5)8-14(20)19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19+/m1/s1 |
| Smiles | C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C[C@@H]([C@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tithonia Tagetiflora (Plant) Rel Props:Reference:ISBN:9788185042084