methyl (2S,3R,4S)-3-ethenyl-4-[(E,6S)-6-hydroxy-8-(4-hydroxyphenyl)-4-oxooct-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID: 21595229
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| Compound Synonyms | SCHEMBL424039 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCCC1CCCC(CC2CCCCC2)C1 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | C=C[C@H][C@@H]OC=C[C@H]6C/C=C/C=O)C[C@H]CCcccccc6))O)))))))O))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCCCC1CCCCC1)CCCC1CCOC(OC2CCCCO2)C1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (2S,3R,4S)-3-ethenyl-4-[(E,6S)-6-hydroxy-8-(4-hydroxyphenyl)-4-oxooct-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H38O12 |
| Scaffold Graph Node Bond Level | O=C(C=CCC1C=COC(OC2CCCCO2)C1)CCCCc1ccccc1 |
| Inchi Key | NWLTWEREKLWUDW-GOHUPNRHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | hydrangenoside g |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=O, C=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, cO |
| Compound Name | methyl (2S,3R,4S)-3-ethenyl-4-[(E,6S)-6-hydroxy-8-(4-hydroxyphenyl)-4-oxooct-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Exact Mass | 578.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 578.6 |
| 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/C29H38O12/c1-3-20-21(6-4-5-18(32)13-19(33)12-9-16-7-10-17(31)11-8-16)22(27(37)38-2)15-39-28(20)41-29-26(36)25(35)24(34)23(14-30)40-29/h3-5,7-8,10-11,15,19-21,23-26,28-31,33-36H,1,6,9,12-14H2,2H3/b5-4+/t19-,20+,21-,23+,24+,25-,26+,28-,29-/m0/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C/C=C/C(=O)C[C@H](CCC2=CC=C(C=C2)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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 Hydrangea Macrophylla (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729