[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 5316761
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| Compound Synonyms | SCHEMBL4732080 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6))ccc=O)cco6)cccc6O)))O[C@@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H24O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSWNCDDLOQQQKB-PFKOEMKTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | 0.137 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.38 |
| Synonyms | agastachoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 488.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0092447142857153 |
| Inchi | InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)33-14-7-15(26)20-16(27)9-17(34-18(20)8-14)12-3-5-13(31-2)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)OC)O)O)O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12776320