Sambacin
PubChem CID: 131752486
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| Compound Synonyms | Sambacin |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC(C2)CC(C)C2CCC(CC3CCCCC3)C(C)C2C1 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | OC[C@@H][C@@H]C[C@@H][C@@H][C@H]5COC=O)/C=C/C=COC/C/6=C/C)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))C=O)O%11)))))))))C)))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from Jasminum sambac (Arabian jasmine). Sambacin is found in tea and herbs and spices. |
| Scaffold Graph Node Level | CC1C(OC2CCCCO2)OCC2C(O)OC3CCC(COC(O)CC12)C3 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 989.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,8E,9Z,14S,15S,17R)-8-ethylidene-15-[(2R)-1-hydroxypropan-2-yl]-17-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadeca-4,9-diene-3,11-dione |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H36O12 |
| Scaffold Graph Node Bond Level | C=C1C2=CC(=O)OCC3CCC(C3)OC(=O)C2=COC1OC1CCCCO1 |
| Inchi Key | SIVWXOPASOMQQC-PANBKRDHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Sambacin, sambacin |
| Esol Class | Soluble |
| Functional Groups | CC=C1/C(=CC(=O)OC)C(C(=O)OC)=COC1O[C@@H](C)OC, CO |
| Compound Name | Sambacin |
| Exact Mass | 540.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 540.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H36O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,6,10-12,14,16,18-19,21-23,25-28,30-32H,5,7-9H2,1-3H3/b13-4+,15-6-/t11-,12+,14-,16+,18+,19+,21+,22-,23+,25?,26-/m0/s1 |
| Smiles | C/C=C\1/C(OC=C2/C1=C\C(=O)OC[C@@H]3[C@H]([C@@H](C[C@H]3[C@@H](C)CO)OC2=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9788172361150