Mesuein
PubChem CID: 42607965
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| Compound Synonyms | Mesuein, LMPK12140358 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC(CC3CCC(CC4CCCCC4)CC3)C2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | OCCOCOCCC)OCCC6O))O))Occcccc6O))C)))CCC=O)ccO6)cccc6O)))O)))))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(OC3CCC(OC4CCCCO4)CO3)C2)OC2CCCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-methylphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34O15 |
| Scaffold Graph Node Bond Level | O=C1CC(c2cccc(OC3CCC(OC4CCCCO4)CO3)c2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQJQEELCDQKRAJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5357142857142857 |
| Logs | -2.806 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.893 |
| Synonyms | mesuein, mesuein(5'-c-methylerodictyol-3'-o-β-d-galactopyranosyl(1→4)-α-l-rhamnopyranose) |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, cC(C)=O, cO, cOC, cOC(C)OC |
| Compound Name | Mesuein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 610.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.1651146279069797 |
| Inchi | InChI=1S/C28H34O15/c1-9-3-11(15-7-14(32)19-13(31)5-12(30)6-16(19)40-15)4-17(20(9)33)41-27-25(38)23(36)26(10(2)39-27)43-28-24(37)22(35)21(34)18(8-29)42-28/h3-6,10,15,18,21-31,33-38H,7-8H2,1-2H3 |
| Smiles | CC1C(C(C(C(O1)OC2=C(C(=CC(=C2)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Calophyllum Lanigerum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
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FOUND_INto/from Mesua Racemosa (Plant) Rel Props:Reference: - 33. Outgoing r'ship
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