(1S,4aS,5S,7aS)-5-hydroxy-7-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 101667706
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCC2CCCC(CC3CCCCC3)C21 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5O)))COC=O)/C=C/cccccc6))OC))))))))))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCC2CCOC(OC3CCCCO3)C21 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4aS,5S,7aS)-5-hydroxy-7-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O13 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1=CCC2C=COC(OC3CCCCO3)C12 |
| Inchi Key | LMMUJNDKGJOSRX-AWUSJRNPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | paederinin |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1, c/C=C/C(=O)OC, cOC |
| Compound Name | (1S,4aS,5S,7aS)-5-hydroxy-7-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Exact Mass | 550.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 550.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H30O13/c1-35-14-5-2-12(3-6-14)4-7-18(29)36-10-13-8-16(28)20-15(24(33)34)11-37-25(19(13)20)39-26-23(32)22(31)21(30)17(9-27)38-26/h2-8,11,16-17,19-23,25-28,30-32H,9-10H2,1H3,(H,33,34)/b7-4+/t16-,17+,19+,20-,21+,22-,23+,25-,26-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)/C=C/C(=O)OCC2=C[C@@H]([C@H]3[C@@H]2[C@@H](OC=C3C(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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 Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729