(16Z)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-ene-2,13-dione
PubChem CID: 101607413
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| Compound Synonyms | CS-0149542 |
|---|---|
| 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 | CC1CCC2CCCC2CCCC(C)C2CCC(CC3CCCCC3)C(C)C2C1 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | C/C=CCOC=CC6CC=O)OCCCC)CCC5CCOC%15=O))))C))O))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1C(OC2CCCCO2)OCC2C(O)OCCC3CCCC3COC(O)CC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (16Z)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-ene-2,13-dione |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H38O12 |
| Scaffold Graph Node Bond Level | C=C1C(OC2CCCCO2)OC=C2C(=O)OCCC3CCCC3COC(=O)CC12 |
| Inchi Key | QYCPHIAOHWROAF-OBUKHQHGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | isojasminin |
| Esol Class | Soluble |
| Functional Groups | C/C=C1/CC(C(=O)OC)=COC1O[C@@H](C)OC, CO, COC(C)=O |
| Compound Name | (16Z)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-ene-2,13-dione |
| Exact Mass | 542.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 542.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H38O12/c1-4-14-15-7-19(28)34-11-17-12(2)5-6-26(17,33)13(3)9-35-23(32)16(15)10-36-24(14)38-25-22(31)21(30)20(29)18(8-27)37-25/h4,10,12-13,15,17-18,20-22,24-25,27,29-31,33H,5-9,11H2,1-3H3/b14-4-/t12?,13?,15?,17?,18-,20-,21+,22-,24?,25+,26?/m1/s1 |
| Smiles | C/C=C\1/C2CC(=O)OCC3C(CCC3(C(COC(=O)C2=COC1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
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FOUND_INto/from Jasminum Mesnyi (Plant) Rel Props:Reference:ISBN:9788172362461