Nepitrin
PubChem CID: 120742
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| Compound Synonyms | Nepitrin, 569-90-4, Nepetin-7-glucoside, Nepetin 7-glucoside, Eupatolin 7-glucoside, 6-Methoxyluteolin 7-glucoside, UNII-S9ZMJ20NUO, S9ZMJ20NUO, 3',4',5-Trihydroxy-6-methoxy-7-(glucosyloxy)flavone, 5,3,4-Trihydroxy-6-methoxyflavonoid, NEPETRIN, Eupafolin-7-glucoside, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-6-methoxy-, NEPETIN 7-O-GLUCOSIDE, 6-Methoxyluteolin-7-glucoside, EUPAFOLIN 7-.BETA.-GLUCOSIDE, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 6-METHOXYLUTEOLIN 7-O-GLUCOSIDE, EUPAFOLIN 7-O-.BETA.-GLUCOSIDE, NEPETIN 7-O-.BETA.-D-GLUCOSIDE, J16.151I, NEPETIN 7-O-.BETA.-D-GLUCOPYRANOSIDE, EUPAFOLIN 7-O-.BETA.-D-GLUCOPYRANOSIDE, FLAVONE, 3',4',5,7-TETRAHYDROXY-6-METHOXY-, 7-.BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-6-METHOXY-4-OXO-4H-CHROMEN-7-YL .BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-6-METHOXY-7-(((2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXY)-4H-CHROMEN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-6-METHOXY-7-(((2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXY)CHROMEN-4-ONE, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one, 4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-6-METHOXY-, 5-HYDROXY-6-METHOXY-2-(3,4-DIHYDROXYPHENYL)-7-(.BETA.-D-GLUCOPYRANOSYLOXY)-4H-1-BENZOPYRAN-4-ONE, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, MFCD01662760, Nepitrin (Standard), CHEMBL517682, 6-Methoxy-luteolin 7-glucoside, HY-N5010R, DTXSID00972339, CHEBI:191783, EUPAFOLIN 7-BETA-GLUCOSIDE, HY-N5010, EUPAFOLIN 7-O-BETA-GLUCOSIDE, MSK181796, NEPETIN 7-O-BETA-D-GLUCOSIDE, AKOS037514751, 5,3',4'-Trihydroxy-6-methoxyflavone, AC-34360, DA-76106, FN146186, MS-28870, CS-0032071, EUPAFOLIN 7-O-BETA-D-GLUCOPYRANOSIDE, Q27289103, 2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-1-benzopyran-7-yl hexopyranoside, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside, FLAVONE, 3',4',5,7-TETRAHYDROXY-6-METHOXY-, 7-BETA-D-GLUCOPYRANOSIDE, Nepetin-7-glucosideNepetin 7-glucoside, Eupatolin 7-glucoside, 6-Methoxyluteolin 7-glucoside, 2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 5-HYDROXY-6-METHOXY-2-(3,4-DIHYDROXYPHENYL)-7-(BETA-D-GLUCOPYRANOSYLOXY)-4H-1-BENZOPYRAN-4-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O)))))cccccc6)O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of rosemary (Rosmarinus officinalis). Nepitrin is found in herbs and spices and rosemary. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMXHXBGUNHLMQO-IWLDQSELSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.811 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 0.004 |
| Synonyms | 3',4',5-Trihydroxy-6-methoxy-7-(glucosyloxy)flavone, 6-Methoxyluteolin 7-glucoside, 6-Methoxyluteolin-7-glucoside, Eupafolin-7-glucoside, Eupatolin 7-glucoside, Nepetin 7-glucoside, Nepitrin, 5,3',4'-Trihydroxy-6-methoxyflavone, 6-Methoxy-luteolin 7-glucoside, nepitrin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Nepitrin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -2.6290524941176474 |
| Inchi | InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nepeta Hindostana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172362461; ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all