Caviunin 7-O-glucoside
PubChem CID: 44257363
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| Compound Synonyms | Caviunin 7-O-glucoside, SCHEMBL15591863, CHEBI:187160, LMPK12050422, 5-hydroxy-6-methoxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OCCO[C@@H]Occcoccc=O)c6cc%10OC)))O))))cccOC))ccc6OC))))OC)))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-hydroxy-6-methoxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O13 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | AMUAOTIJXYEFIP-VIOGBORASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | caviunin 7-o-glucoside, caviunin-7-o-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Caviunin 7-O-glucoside |
| Exact Mass | 536.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 536.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C25H28O13/c1-32-12-6-14(34-3)13(33-2)5-10(12)11-9-36-15-7-16(24(35-4)21(29)18(15)19(11)27)37-25-23(31)22(30)20(28)17(8-26)38-25/h5-7,9,17,20,22-23,25-26,28-31H,8H2,1-4H3/t17?,20-,22+,23?,25-/m1/s1 |
| Smiles | COC1=CC(=C(C=C1C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Lanceolaria (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Reference:ISBN:9788172363178