Antirrhinoside
PubChem CID: 442418
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| Compound Synonyms | Antirrhinoside, 20770-65-4, CHEBI:2765, CHEMBL364464, DTXSID40331825, C09768, (2S,3R,4S,5S,6R)-2-[[(1S,2R,4S,5R,6S,10S)-5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[[(1aR,1bS,2S,5aS,6R,6aS)-5a,6-dihydroxy-1a-methyl-1b,2,6,6a-tetrahydrooxireno[1,2]cyclopenta[4,5-b]pyran-2-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, AC1L9CS5, (2S,3R,4S,5S,6R)-2-(((1aR,1bS,2S,5aS,6R,6aS)-5a,6-dihydroxy-1a-methyl-1b,2,6,6a-tetrahydrooxireno(1,2)cyclopenta(4,5-b)pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(((1S,2R,4S,5R,6S,10S)-5,6-dihydroxy-2-methyl-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-10-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, DTXCID90282919, Q27105811 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC4CC4C23)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)O[C@H]3[C@H]6O))))))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CC4OC4C32)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1S,2R,4S,5R,6S,10S)-5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O10 |
| Scaffold Graph Node Bond Level | C1=CC2CC3OC3C2C(OC2CCCCO2)O1 |
| Inchi Key | UBAIOTDKPLIEDD-RNCITLLOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | antirrhinoside |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@H](C)O[C@H]1CCC=CO1, C[C@]1(C)O[C@H]1C |
| Compound Name | Antirrhinoside |
| Exact Mass | 362.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 362.33 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10-,11+,12+,13+,14-,15+/m1/s1 |
| Smiles | C[C@@]12[C@H]3[C@@H](OC=C[C@]3([C@@H]([C@@H]1O2)O)O)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 Antirrhinum Majus (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Cymbalaria Muralis (Plant) Rel Props:Reference:ISBN:9788185042053