Swertisin
PubChem CID: 124034
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| Compound Synonyms | Swertisin, 6991-10-2, Flavocommelitin, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, APIGENIN 6-GLUCOSYL-7-O-METHYL ETHER, NSC 641547, CHEBI:131838, 6-C-glucopyranosyl-7-O-methylapigenin, 4H-Benzopyran-4-one, 6-beta-D-glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, Flavecommeletin, 5,4'-dihydroxy-7-methoxy-6-C-beta-D-glucopyranosyl flavonoside, (1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-1-benzopyran-6-yl]-D-glucitol, (1S)-1,5-anhydro-1-(5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-1-benzopyran-6-yl)-D-glucitol, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one, Swertisin (Standard), 7-O-Methylapigenin 6-C-beta-D-glucopyranoside, CHEMBL486415, SCHEMBL2778665, HY-N2189R, DTXSID70990181, 4H-1-Benzopyran-4-one, 6-.beta.-d-glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, GLXC-03511, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one, HY-N2189, AKOS032945994, MS-28049, 7-O-Methyl-6-C-b-D-glucopyranosylapigenin, 7-O-Methyl-6-C-I2-D-glucopyranosylapigenin, 7-O-Methylapigenin 6-C-b-D-glucopyranoside, CS-0019497, 7-O-methyl-6-C-beta-D-glucopyranosylapigenin, 7-O-Methylapigenin 6-C-I2-D-glucopyranoside, C17835, 6-b-D-Glucopyranosyl-4',5-dihydroxy-7-methoxyflavone, 5,4'-Dihydroxy-7-methoxy-6-C-b-D-glucopyranosyl flavonoside, 5,4'-Dihydroxy-7-methoxy-6-C-I2-D-glucopyranosyl flavonoside, 4H-1-Benzopyran-4-one, 6-beta-d-glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, 6-b-D-Glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, 6-beta-D-Glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, 1,5-Anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-1-benzopyran-6-yl]hexitol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccOC))cccc6O))c=O)cco6)cccccc6))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P80457 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O10 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABRULANJVVJLFI-DGHBBABESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.506 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.49 |
| Synonyms | swertisin, swertisin(5,4-dihydroxy-7-methoxy-6-c-beta-d-glucopyranosyl flavone) |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, coc |
| Compound Name | Swertisin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| 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 | -2.5499296000000014 |
| Inchi | InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)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 |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Aleurites Moluccanus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Enicostema Axillare (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Eugenia Jambolana (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fagraea Ceilanica (Plant) Rel Props:Reference:ISBN:9788172362300 - 5. Outgoing r'ship
FOUND_INto/from Gaillardia Aristata (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Iris Florentina (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Lophatherum Gracile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ohwia Caudata (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Saccharum Officinarum (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042114 - 11. Outgoing r'ship
FOUND_INto/from Scabiosa Atropurpurea (Plant) Rel Props:Reference:ISBN:9788185042084 - 12. Outgoing r'ship
FOUND_INto/from Swertia Alata (Plant) Rel Props:Reference:ISBN:9788185042114 - 13. Outgoing r'ship
FOUND_INto/from Swertia Ciliata (Plant) Rel Props:Reference:ISBN:9788185042084 - 14. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Swertia Paniculata (Plant) Rel Props:Reference:ISBN:9780387706375 - 16. Outgoing r'ship
FOUND_INto/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Zanonia Indica (Plant) Rel Props:Reference:ISBN:9789327275590 - 18. Outgoing r'ship
FOUND_INto/from Zantedeschia Aethiopica (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all