Meliatoxin B1
PubChem CID: 174647
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| Compound Synonyms | Meliatoxin B1, 87617-81-0, 24-Norchola-20,22-diene-4-carboxaldehyde, 2,3-bis(acetyloxy)-4,8-dimethyl-11,15-dioxo-21,23-epoxy-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,17-alpha)-, DTXSID401007700, AT40280, 2,3-Bis(acetyloxy)-17-(furan-3-yl)-1,7-dihydroxy-4,8,13-trimethyl-11,16-dioxohexadecahydro-4,10-(methanooxymethano)cyclopenta[a]phenanthren-20-yl 2-methylbutanoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CC(C)C3C2CCC2C4CCCC23CCC4)C1C1CCCC1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CCCC=O)OCOCCCC6C)COC=O)C)))CC6O))OC=O)C))))))CCCC6C=O)CCC6CC=O)C5cccoc5)))))))))C)))))C))O))))))))))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CC(O)C3C2CCC2C4CCCC23COC4)C1C1CCOC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [19,20-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3,7-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-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(CC(=O)C3C2CCC2C4CCCC23COC4)C1c1ccoc1 |
| Inchi Key | PGTAYRVRANEPEM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | meliatoxin b1 |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, COC(C)=O, COC(C)OC(C)=O, coc |
| Compound Name | Meliatoxin B1 |
| 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 | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H46O12/c1-8-16(2)30(42)47-31-34(7)23-12-24(40)33(6)22-11-20(38)25(19-9-10-43-14-19)32(22,5)13-21(39)27(33)35(23,15-44-31)28(41)26(45-17(3)36)29(34)46-18(4)37/h9-10,14,16,22-29,31,40-41H,8,11-13,15H2,1-7H3 |
| Smiles | CCC(C)C(=O)OC1C2(C3CC(C4(C5CC(=O)C(C5(CC(=O)C4C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C)C6=COC=C6)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:Source_db:npass_chem_all