[(1S,3R,4aR,5S,7aS)-5-hydroxy-3-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
PubChem CID: 21724410
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| Compound Synonyms | SCHEMBL382085 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC2CCCC(CC3CCCCC3)C21)C1CCCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | CO[C@@H]O[C@@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))[C@H][C@@H]C6)[C@H]O)C=C5COC=O)cccccc6))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC1CCC2CCOC(OC3CCCCO3)C21)C1CCCCC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,4aR,5S,7aS)-5-hydroxy-3-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H30O12 |
| Scaffold Graph Node Bond Level | O=C(OCC1=CCC2CCOC(OC3CCCCO3)C12)c1ccccc1 |
| Inchi Key | RPIYNUXBYSWXNA-TXNASDCWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | nishindaside |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CO, CO[C@@H](C)O[C@H](C)O[C@@H](C)OC, cC(=O)OC, cO |
| Compound Name | [(1S,3R,4aR,5S,7aS)-5-hydroxy-3-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate |
| Exact Mass | 498.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 498.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C23H30O12/c1-31-16-7-13-14(26)6-11(9-32-21(30)10-2-4-12(25)5-3-10)17(13)22(34-16)35-23-20(29)19(28)18(27)15(8-24)33-23/h2-6,13-20,22-29H,7-9H2,1H3/t13-,14+,15+,16+,17+,18+,19-,20+,22-,23-/m0/s1 |
| Smiles | CO[C@H]1C[C@H]2[C@@H](C=C([C@H]2[C@@H](O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)COC(=O)C4=CC=C(C=C4)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163