[6-[5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 2-hydroxy-3-methylpentanoate
PubChem CID: 329486
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| Compound Synonyms | Prieurianin, 57672-91-0, PRIEURIANIN FROM GUAREA TRICHILIOIDES, [6-[5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 2-hydroxy-3-methylpentanoate, NSC312621, [(3R,3aR,4R,5R,6S,7aS)-6-[(2S,3R,4S,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate, CHEMBL1989748, NSC-312621, NCI60_002695 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C2CCC3C(C4CCCC4)CC(C)C3C2C)CC1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=COCCC=C)CCC6OC=O)CCCC))C))O)))))C)CCC5=O)))cccoc5)))))))O)))CC)COC=O)C)))CC=O)OCC7CC=O)OC)))))C)COC=O)C |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(C2CCOC(O)CC2)CCC2C(C3CCOC3)CC(O)C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 2-hydroxy-3-methylpentanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H50O16 |
| Scaffold Graph Node Bond Level | C=C1C(C2CCOC(=O)CC2)CCC2C1C(=O)CC2c1ccoc1 |
| Inchi Key | LRLMYQFHTXHFRH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 17.0 |
| Synonyms | prieurianin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CO, COC(C)=O, COC=O, coc |
| Compound Name | [6-[5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 2-hydroxy-3-methylpentanoate |
| Exact Mass | 762.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 762.31 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 762.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H50O16/c1-10-19(2)31(45)34(46)53-33-32(51-18-39)30(20(3)38(47)26(42)13-24(37(33,38)8)23-11-12-49-16-23)36(7)25(14-28(43)48-9)35(6,17-50-21(4)40)54-29(44)15-27(36)52-22(5)41/h11-12,16,18-19,24-25,27,30-33,45,47H,3,10,13-15,17H2,1-2,4-9H3 |
| Smiles | CCC(C)C(C(=O)OC1C(C(C(=C)C2(C1(C(CC2=O)C3=COC=C3)C)O)C4(C(CC(=O)OC(C4CC(=O)OC)(C)COC(=O)C)OC(=O)C)C)OC=O)O |
| 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 Turraea Obtusifolia (Plant) Rel Props:Reference:ISBN:9788185042138