Cirsimarin
PubChem CID: 159460
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| Compound Synonyms | Cirsimarin, 13020-19-4, Cirsitakaoside, 5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one, 2-(4-(beta-D-Glucopyranosyloxy)phenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one, CHEMBL517637, 4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-5-hydroxy-6,7-dimethoxy-, Cirsimaretin, 2-[4-(beta-D-Glucopyranosyloxy)phenyl]-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-6,7-dimethoxy-, 5-hydroxy-6,7-dimethoxy-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one, Cirsimarin (Standard), starbld0000899, Cirsimaritin 4'-glucoside, 72U3YNK7DV, SCHEMBL2016369, HY-N7272R, DTXSID80926633, CHEBI:192417, HY-N7272, BDBM50250467, AKOS040732824, MC13481, DA-72234, MS-28836, CS-0111105, E80544, Q63399214, 5,4'-Dihydroxy-6,7-dimethoxyflavone 4'-O-beta-D-glucoside, 4-(5-Hydroxy-6,7-dimethoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl hexopyranoside, 2-[4-(b-D-Glucopyranosyloxy)phenyl]-5-hydroxy-6,7-dimethoxy-4H-1-Benzopyran-4-one, 5,4'-Dihydroxy-6,7-dimethoxyflavone 4'-O-b-D-gluco side, 5-HYDROXY-6,7-DIMETHOXY-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)CHROMEN-4-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))ccc=O)cco6)cccc6O))OC)))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P80457, P25099, P47989, n.a. |
| Iupac Name | 5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RETJLKUBHXTIGH-FZFRBNDOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.824 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.241 |
| Synonyms | cirsimarin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Cirsimarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 476.4 |
| 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 | -2.9792260941176485 |
| Inchi | InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC |
| Nring | 4.0 |
| 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 Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Microtea Debilis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:ISBN:9788172363093