Meliatoxin B2
PubChem CID: 174646
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| Compound Synonyms | Meliatoxin B2, 87617-80-9, 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-oxopropylacetal), (1-alpha,2-alpha,3-alpha,4-beta(S),5-alpha,7-alpha,13-alpha,17-alpha)-, DTXSID601007699, 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-methylpropanoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CC(C)C3C2CCC2C4CCCC23CCC4)C1C1CCCC1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)OCCO)CCOCCC8OC=O)C))))C6CCCC%10C=O)CCC6CC=O)C5cccoc5)))))))))C)))))C))O))))C))OC=O)CC)C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CC(O)C3C2CCC2C4CCCC23COC4)C1C1CCOC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | imppat_phytochem;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-methylpropanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H44O12 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CC(=O)C3C2CCC2C4CCCC23COC4)C1c1ccoc1 |
| Inchi Key | RVDWIBIPETYACU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | meliatoxin b2 |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, COC(C)=O, COC(C)OC(C)=O, coc |
| Compound Name | Meliatoxin B2 |
| Exact Mass | 644.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 644.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H44O12/c1-15(2)29(41)46-30-33(7)22-11-23(39)32(6)21-10-19(37)24(18-8-9-42-13-18)31(21,5)12-20(38)26(32)34(22,14-43-30)27(40)25(44-16(3)35)28(33)45-17(4)36/h8-9,13,15,21-28,30,39-40H,10-12,14H2,1-7H3 |
| Smiles | CC(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:Reference:ISBN:9788172362461; ISBN:9788185042114