(8Z)-8-ethylidene-15-(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]heptadec-4-ene-3,11-dione
PubChem CID: 101290201
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| 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 | C/C=CCOC=CC6CC=O)OCCCCOC%11=O)))CC5CCO))C)))))C)))))))))))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)OC3CCC(COC(O)CC12)C3 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (8Z)-8-ethylidene-15-(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]heptadec-4-ene-3,11-dione |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H38O12 |
| Scaffold Graph Node Bond Level | C=C1C(OC2CCCCO2)OC=C2C(=O)OC3CCC(COC(=O)CC12)C3 |
| Inchi Key | NRVMCZSNPIHCNL-QSNNAOSGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | jasminin |
| Esol Class | Soluble |
| Functional Groups | C/C=C1/CC(C(=O)OC)=COC1O[C@@H](C)OC, CO, COC(C)=O |
| Compound Name | (8Z)-8-ethylidene-15-(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]heptadec-4-ene-3,11-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 | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H38O12/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/h4,10-12,14-16,18-19,21-23,25-28,30-32H,5-9H2,1-3H3/b13-4-/t11?,12?,14?,15?,16?,18?,19-,21-,22+,23-,25?,26+/m1/s1 |
| Smiles | C/C=C\1/C2CC(=O)OCC3C(C(CC3C(C)CO)OC(=O)C2=COC1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Azoricum (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Jasminum Flexile (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Jasminum Mesnyi (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172362461; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9788172361150