methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[2-(4-hydroxyphenyl)ethyl]-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: 102403103
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| Compound Synonyms | DTXSID80904815, 74565-25-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CCC2CCCCC2)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)CCcccccc6))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 | OC1CC(CCC2CCCCC2)OC(CC2CCOC(OC3CCCCO3)C2)C1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 931.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[2-(4-hydroxyphenyl)ethyl]-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 | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H38O12 |
| Scaffold Graph Node Bond Level | O=C1CC(CCc2ccccc2)OC(CC2C=COC(OC3CCCCO3)C2)C1 |
| Inchi Key | GGNFGJZLCXTJLH-WDAFDEKWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | hydrangenoside c |
| 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-[2-(4-hydroxyphenyl)ethyl]-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 | 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C29H38O12/c1-3-20-21(12-19-11-17(32)10-18(39-19)9-6-15-4-7-16(31)8-5-15)22(27(36)37-2)14-38-28(20)41-29-26(35)25(34)24(33)23(13-30)40-29/h3-5,7-8,14,18-21,23-26,28-31,33-35H,1,6,9-13H2,2H3/t18-,19+,20+,21-,23+,24+,25-,26+,28-,29-/m0/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2CC(=O)C[C@@H](O2)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