Showing NP-Card for Pratensein 3'-glucoside (NP0335127)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 00:00:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 00:00:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0335127 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pratensein 3'-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0335127 (Pratensein 3'-glucoside)Mrv2104 05262302322D 33 36 0 0 0 0 999 V2000 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 0 0 0 9 2 1 0 0 0 0 9 4 2 0 0 0 0 10 5 2 0 0 0 0 10 6 1 0 0 0 0 11 8 2 0 0 0 0 11 9 1 0 0 0 0 12 5 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 14 13 2 0 0 0 0 15 6 2 0 0 0 0 16 7 1 0 0 0 0 17 12 2 0 0 0 0 17 15 1 0 0 0 0 18 11 1 0 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 7 1 0 0 0 0 24 10 1 0 0 0 0 25 12 1 0 0 0 0 26 18 2 0 0 0 0 27 19 1 0 0 0 0 28 20 1 0 0 0 0 29 21 1 0 0 0 0 30 1 1 0 0 0 0 30 13 1 0 0 0 0 31 8 1 0 0 0 0 31 15 1 0 0 0 0 32 14 1 0 0 0 0 32 22 1 0 0 0 0 33 16 1 0 0 0 0 33 22 1 0 0 0 0 M END 3D SDF for NP0335127 (Pratensein 3'-glucoside)Mrv2104 05262302322D 33 36 0 0 0 0 999 V2000 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 0 0 0 9 2 1 0 0 0 0 9 4 2 0 0 0 0 10 5 2 0 0 0 0 10 6 1 0 0 0 0 11 8 2 0 0 0 0 11 9 1 0 0 0 0 12 5 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 14 13 2 0 0 0 0 15 6 2 0 0 0 0 16 7 1 0 0 0 0 17 12 2 0 0 0 0 17 15 1 0 0 0 0 18 11 1 0 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 7 1 0 0 0 0 24 10 1 0 0 0 0 25 12 1 0 0 0 0 26 18 2 0 0 0 0 27 19 1 0 0 0 0 28 20 1 0 0 0 0 29 21 1 0 0 0 0 30 1 1 0 0 0 0 30 13 1 0 0 0 0 31 8 1 0 0 0 0 31 15 1 0 0 0 0 32 14 1 0 0 0 0 32 22 1 0 0 0 0 33 16 1 0 0 0 0 33 22 1 0 0 0 0 M END > <DATABASE_ID> NP0335127 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O > <INCHI_IDENTIFIER> InChI=1/C22H22O11/c1-30-13-3-2-9(11-8-31-15-6-10(24)5-12(25)17(15)18(11)26)4-14(13)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3 > <INCHI_KEY> UCMPMVZIJFSAEQ-UHFFFAOYNA-N > <FORMULA> C22H22O11 > <MOLECULAR_WEIGHT> 462.407 > <EXACT_MASS> 462.116211528 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 55 > <JCHEM_AVERAGE_POLARIZABILITY> 45.04885859266884 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 5,7-dihydroxy-3-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one > <JCHEM_LOGP> 0.6511330306666674 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.148820218297361 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.547545191064066 > <JCHEM_PKA_STRONGEST_BASIC> -2.981092354915276 > <JCHEM_POLAR_SURFACE_AREA> 175.36999999999995 > <JCHEM_REFRACTIVITY> 110.29049999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 5,7-dihydroxy-3-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0335127 (Pratensein 3'-glucoside)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 13.337 6.160 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 14.671 8.470 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.337 9.240 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.337 10.780 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.003 11.550 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.669 10.780 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.669 9.240 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 16.004 9.240 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 0.000 1.540 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 2.667 6.160 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 5.335 6.160 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 14.671 11.550 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 12.003 13.090 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 9.336 11.550 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 5.335 1.540 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 9.336 8.470 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 12.003 8.470 0.000 0.00 0.00 O+0 CONECT 1 30 CONECT 2 3 9 CONECT 3 2 13 CONECT 4 9 14 CONECT 5 10 12 CONECT 6 10 15 CONECT 7 16 23 CONECT 8 11 31 CONECT 9 2 4 11 CONECT 10 5 6 24 CONECT 11 8 9 18 CONECT 12 5 17 25 CONECT 13 3 14 30 CONECT 14 4 13 32 CONECT 15 6 17 31 CONECT 16 7 19 33 CONECT 17 12 15 18 CONECT 18 11 17 26 CONECT 19 16 20 27 CONECT 20 19 21 28 CONECT 21 20 22 29 CONECT 22 21 32 33 CONECT 23 7 CONECT 24 10 CONECT 25 12 CONECT 26 18 CONECT 27 19 CONECT 28 20 CONECT 29 21 CONECT 30 1 13 CONECT 31 8 15 CONECT 32 14 22 CONECT 33 16 22 MASTER 0 0 0 0 0 0 0 0 33 0 72 0 END SMILES for NP0335127 (Pratensein 3'-glucoside)COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O INCHI for NP0335127 (Pratensein 3'-glucoside)InChI=1/C22H22O11/c1-30-13-3-2-9(11-8-31-15-6-10(24)5-12(25)17(15)18(11)26)4-14(13)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3 3D Structure for NP0335127 (Pratensein 3'-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H22O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 462.4070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 462.11621 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 5,7-dihydroxy-3-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 5,7-dihydroxy-3-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C22H22O11/c1-30-13-3-2-9(11-8-31-15-6-10(24)5-12(25)17(15)18(11)26)4-14(13)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UCMPMVZIJFSAEQ-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |