Protoplumericin A
PubChem CID: 102004584
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| Compound Synonyms | PROTOPLUMERICIN A, 80396-57-2, HY-N1546, methyl (1S,4aS,7aS)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-[(1S)-1-[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxyethyl]spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate, AKOS040762228, FS-9250, CS-0017095, Methyl (1S,4aS,7R,7aS)-5'-oxo-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4'-((S)-1-(((E)-3-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)acryloyl)oxy)ethyl)-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 287.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC(CC2CCCCC2)CC1)CCC1CC2(CCC3CCCC(CC4CCCCC4)C32)CC1C |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C=C5))C=CC=O)O5))[C@@H]OC=O)/C=C/cccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))C)))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCC(OC2CCCCO2)CC1)OCC1CC2(CCC3CCOC(OC4CCCCO4)C32)OC1O |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | methyl (1S,4aS,7R,7aS)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-[(1S)-1-[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxyethyl]spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H42O19 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc(OC2CCCCO2)cc1)OCC1=CC2(C=CC3C=COC(OC4CCCCO4)C32)OC1=O |
| Inchi Key | AFYIWKNGSIYXCQ-WLJLAZGQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | protoplumericin a |
| Esol Class | Soluble |
| Functional Groups | CC1=CCOC1=O, CC=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, c/C=C/C(=O)OC, cO[C@@H](C)OC |
| Compound Name | Protoplumericin A |
| Exact Mass | 778.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 778.232 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 778.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H42O19/c1-15(50-23(39)8-5-16-3-6-17(7-4-16)51-34-29(44)27(42)25(40)21(12-37)52-34)19-11-36(55-32(19)47)10-9-18-20(31(46)48-2)14-49-33(24(18)36)54-35-30(45)28(43)26(41)22(13-38)53-35/h3-11,14-15,18,21-22,24-30,33-35,37-38,40-45H,12-13H2,1-2H3/b8-5+/t15-,18+,21+,22+,24+,25+,26+,27-,28-,29+,30+,33-,34+,35-,36+/m0/s1 |
| Smiles | C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)OC(=O)/C=C/C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:ISBN:9788185042138