methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-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: 21595218
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| Compound Synonyms | SCHEMBL424547 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CC(C)CC(CC2CCCC(CC3CCCCC3)C2)C1 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | C=C[C@H][C@@H]OC=C[C@H]6C[C@H]CC=O)C[C@@H]O6)CC=O)CCcccccc6))O))))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)CC1CC(O)CC(CC2CCOC(OC3CCCCO3)C2)O1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-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 | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H40O13 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)CC1CC(=O)CC(CC2C=COC(OC3CCCCO3)C2)O1 |
| Inchi Key | BAKYVUHOODEWGV-LQIRLRFUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | hydrangenoside a |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(C)=O, CO, COC, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, cO |
| Compound Name | methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-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 | 620.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 620.6 |
| 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/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3/t20-,21+,22+,23-,25+,26+,27-,28+,30-,31-/m0/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2CC(=O)C[C@@H](O2)CC(=O)CCC3=CC=C(C=C3)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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 Hydrangea Macrophylla (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729