[(1S,2S,6S,7S,9R,11S,13R,14R,16R,17S)-4-methoxy-2,6,14,17-tetramethyl-3-oxo-14-[(3S)-5-oxooxolane-3-carbonyl]-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] (E)-2-methylbut-2-enoate
PubChem CID: 15127595
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C(C)C2CCC3C4C(C)CCCC4CC4CC(CC5CCCCC5)CC2C43)C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H][C@H]C)C=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@@]C)C[C@H]6OC=O)/C=C/C))/C))))))C=O)[C@@H]COC=O)C5))))))))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC(C(O)C2CCC3C4C(O)CCCC4CC4OC(OC5CCCCO5)CC2C43)CO1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,2S,6S,7S,9R,11S,13R,14R,16R,17S)-4-methoxy-2,6,14,17-tetramethyl-3-oxo-14-[(3S)-5-oxooxolane-3-carbonyl]-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H52O14 |
| Scaffold Graph Node Bond Level | O=C1CC(C(=O)C2CCC3C4C(=O)C=CCC4CC4OC(OC5CCCCO5)CC2C43)CO1 |
| Inchi Key | METUZLXRIWHMAA-PUPKVWQFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | javanicinoside e |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(C)=O, CO, COC(=CC)C(C)=O, COC(C)=O, C[C@@H](OC)O[C@@H](C)OC |
| Compound Name | [(1S,2S,6S,7S,9R,11S,13R,14R,16R,17S)-4-methoxy-2,6,14,17-tetramethyl-3-oxo-14-[(3S)-5-oxooxolane-3-carbonyl]-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] (E)-2-methylbut-2-enoate |
| Exact Mass | 720.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.336 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 720.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H52O14/c1-8-16(2)33(45)48-21-13-35(4,31(43)18-10-25(39)47-15-18)23-12-26(51-34-29(42)28(41)27(40)22(14-38)49-34)50-24-11-19-17(3)9-20(46-7)32(44)36(19,5)30(21)37(23,24)6/h8-9,17-19,21-24,26-30,34,38,40-42H,10-15H2,1-7H3/b16-8+/t17-,18+,19+,21-,22-,23+,24-,26+,27-,28+,29-,30-,34+,35-,36+,37-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C[C@@]([C@@H]2C[C@@H](O[C@H]3[C@@]2([C@H]1[C@@]4([C@@H](C3)[C@@H](C=C(C4=O)OC)C)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)[C@H]6CC(=O)OC6 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Reference:ISBN:9788172362461