Yadanzioside A
PubChem CID: 72956
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| Compound Synonyms | Yadanzioside A, 95258-15-4, methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate, Yadanziolide-A, methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-11-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-11-ene-17-carboxylate, CHEMBL2367704, DTXSID00915049, VDA25815, AKOS037515226, methyl dihydroxy-dimethyl-(3-methylbutanoyloxy)-dioxo-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]carboxylate, Methyl 2-(hexopyranosyloxy)-11,12-dihydroxy-15-[(3-methylbutanoyl)oxy]-3,16-dioxo-13,20-epoxypicras-1-en-21-oate, Picras-1-en-21-oic acid, 13,20-epoxy-2-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-15-((3-methyl-1-oxobutoxy)-3,16-dioxo-, methyl ester, (11-beta,12-alpha,15-beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C4C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@H]O[C@@H]OC=C[C@@]C)[C@H][C@@H]C6=O))C))C[C@@H][C@][C@@H]6[C@@H]O)[C@H]O)[C@@][C@@H]6[C@H]C=O)O%10))OC=O)CCC)C)))))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCC4C5CC(OC6CCCCO6)C(O)CC5CC(O1)C24CO3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H44O16 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC4C5C=C(OC6CCCCO6)C(=O)CC5CC(O1)C24CO3 |
| Inchi Key | QDQJWSSPAMZRIA-AIWMZPBQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | yadanzioside a |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=C(O[C@@H](C)OC)C(C)=O, CO, COC, COC(C)=O |
| Compound Name | Yadanzioside A |
| Exact Mass | 684.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 684.263 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 684.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H44O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h8,11-13,15-16,19-26,28,33,36-40H,6-7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Reference:ISBN:9788185042145