Showing NP-Card for Pinostrobin 5-glucoside (NP0336018)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 04:21:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 04:21:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0336018 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pinostrobin 5-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0336018 (Pinostrobin 5-glucoside)Mrv2104 05262306532D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 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 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 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 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 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 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 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 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 11 5 2 0 0 0 0 11 6 1 0 0 0 0 12 7 2 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 14 11 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 10 1 0 0 0 0 18 13 1 0 0 0 0 18 15 2 0 0 0 0 18 16 1 0 0 0 0 19 17 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 10 1 0 0 0 0 24 13 2 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 27 21 1 0 0 0 0 28 1 1 0 0 0 0 28 12 1 0 0 0 0 29 14 1 0 0 0 0 29 15 1 0 0 0 0 30 16 1 0 0 0 0 30 22 1 0 0 0 0 31 17 1 0 0 0 0 31 22 1 0 0 0 0 M END 3D SDF for NP0336018 (Pinostrobin 5-glucoside)Mrv2104 05262306532D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 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 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 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 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 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 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 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 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 11 5 2 0 0 0 0 11 6 1 0 0 0 0 12 7 2 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 14 11 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 10 1 0 0 0 0 18 13 1 0 0 0 0 18 15 2 0 0 0 0 18 16 1 0 0 0 0 19 17 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 10 1 0 0 0 0 24 13 2 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 27 21 1 0 0 0 0 28 1 1 0 0 0 0 28 12 1 0 0 0 0 29 14 1 0 0 0 0 29 15 1 0 0 0 0 30 16 1 0 0 0 0 30 22 1 0 0 0 0 31 17 1 0 0 0 0 31 22 1 0 0 0 0 M END > <DATABASE_ID> NP0336018 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1 > <INCHI_IDENTIFIER> InChI=1/C22H24O9/c1-28-12-7-15-18(13(24)9-14(29-15)11-5-3-2-4-6-11)16(8-12)30-22-21(27)20(26)19(25)17(10-23)31-22/h2-8,14,17,19-23,25-27H,9-10H2,1H3 > <INCHI_KEY> PKWCARAECWHBCL-UHFFFAOYNA-N > <FORMULA> C22H24O9 > <MOLECULAR_WEIGHT> 432.425 > <EXACT_MASS> 432.142032353 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 55 > <JCHEM_AVERAGE_POLARIZABILITY> 43.61756495109669 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 7-methoxy-2-phenyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one > <JCHEM_LOGP> 0.36649933466666673 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.192790240901386 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.199735060967335 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810923463048367 > <JCHEM_POLAR_SURFACE_AREA> 134.91000000000003 > <JCHEM_REFRACTIVITY> 105.9356 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> pinostrobin 5-O-glucoside > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0336018 (Pinostrobin 5-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 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 10.669 0.000 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.334 8.470 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.334 6.930 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.000 6.160 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 0.000 9.240 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 -1.334 6.930 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -1.334 3.850 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 1.334 2.310 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 6.668 -0.770 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 4.001 3.850 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 2.667 6.160 0.000 0.00 0.00 O+0 CONECT 1 28 CONECT 2 3 4 CONECT 3 2 5 CONECT 4 2 6 CONECT 5 3 11 CONECT 6 4 11 CONECT 7 12 15 CONECT 8 12 16 CONECT 9 13 14 CONECT 10 17 23 CONECT 11 5 6 14 CONECT 12 7 8 28 CONECT 13 9 18 24 CONECT 14 9 11 29 CONECT 15 7 18 29 CONECT 16 8 18 30 CONECT 17 10 19 31 CONECT 18 13 15 16 CONECT 19 17 20 25 CONECT 20 19 21 26 CONECT 21 20 22 27 CONECT 22 21 30 31 CONECT 23 10 CONECT 24 13 CONECT 25 19 CONECT 26 20 CONECT 27 21 CONECT 28 1 12 CONECT 29 14 15 CONECT 30 16 22 CONECT 31 17 22 MASTER 0 0 0 0 0 0 0 0 31 0 68 0 END SMILES for NP0336018 (Pinostrobin 5-glucoside)COC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1 INCHI for NP0336018 (Pinostrobin 5-glucoside)InChI=1/C22H24O9/c1-28-12-7-15-18(13(24)9-14(29-15)11-5-3-2-4-6-11)16(8-12)30-22-21(27)20(26)19(25)17(10-23)31-22/h2-8,14,17,19-23,25-27H,9-10H2,1H3 3D Structure for NP0336018 (Pinostrobin 5-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H24O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 432.4250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 432.14203 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 7-methoxy-2-phenyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | pinostrobin 5-O-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C22H24O9/c1-28-12-7-15-18(13(24)9-14(29-15)11-5-3-2-4-6-11)16(8-12)30-22-21(27)20(26)19(25)17(10-23)31-22/h2-8,14,17,19-23,25-27H,9-10H2,1H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PKWCARAECWHBCL-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 |