Meliatoxin A1
PubChem CID: 157022
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| Compound Synonyms | Meliatoxin A1, BRN 5698315, 77196-03-3, 24-Norchola-20,22-diene-4-carboxaldehyde, 2,3-bis(acetyloxy)-14,15:21,23-diepoxy-4,8-dimethyl-11-oxo-1,7,19-trihydroxy-, cyclic 4,19-(2-methyl-1-oxobutylacetal), (1-alpha,2-alpha,3-alpha,4-beta(alpha-S),5-alpha,7-alpha,13-alpha,14-beta,15-beta,17-alpha)-, 87725-70-0, DTXSID90998447, 24-Norchola-20,22-diene-4-carboxaldehyde, 2,3-bis(acetyloxy)-14,15:21,23-diepoxy-1,7,19-trihydroxy-4,8-dimethyl-11-oxo-, cyclic4,19-(2-methyl-1-oxobutyl acetal), (1alpha,2alpha,3alpha,4beta,5alpha,7alpha,13alpha,14beta,15beta,17alpha)-, 2,3-Bis(acetyloxy)-9-(furan-3-yl)-1,6-dihydroxy-4,6a,9a-trimethyl-11-oxotetradecahydro-1H-4,11b-(methanooxymethano)naphtho[1',2':6,7]indeno[1,7a-b]oxiren-14-yl 2-methylbutanoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CCCC=O)OCOCCCC6C)COC=O)C)))CC6O))OC=O)C))))))CCCC6C=O)CCC6OC3CC6cccoc5))))))))))C)))))C))O))))))))))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H46O12 |
| Scaffold Graph Node Bond Level | O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 |
| Inchi Key | PRAMYZIXNOZDQY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | meliatoxin a1 |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC1OC1(C)C, CO, COC(C)=O, COC(C)OC(C)=O, coc |
| Compound Name | Meliatoxin A1 |
| Exact Mass | 658.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 658.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H46O12/c1-8-16(2)29(41)46-30-32(6)22-12-23(39)33(7)26(34(22,15-43-30)27(40)25(44-17(3)36)28(32)45-18(4)37)21(38)13-31(5)20(19-9-10-42-14-19)11-24-35(31,33)47-24/h9-10,14,16,20,22-28,30,39-40H,8,11-13,15H2,1-7H3 |
| Smiles | CCC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C(=O)CC5(C46C(O6)CC5C7=COC=C7)C)C)O)C |
| 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 Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042114