Showing NP-Card for Piceatannol 4'-glucoside (NP0335130)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 00:01:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 00:01:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0335130 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Piceatannol 4'-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0335130 (Piceatannol 4'-glucoside)Mrv2104 05262302332D 29 31 0 0 0 0 999 V2000 2.1434 1.2375 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 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 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 4.2868 0.8250 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 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 7.0125 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 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 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 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 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 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 2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 4 3 2 0 0 0 0 10 1 1 0 0 0 0 10 3 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 11 5 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 12 8 2 0 0 0 0 13 6 2 0 0 0 0 13 8 1 0 0 0 0 14 7 1 0 0 0 0 15 4 1 0 0 0 0 15 14 2 0 0 0 0 16 9 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 9 1 0 0 0 0 22 12 1 0 0 0 0 23 13 1 0 0 0 0 24 14 1 0 0 0 0 25 17 1 0 0 0 0 26 18 1 0 0 0 0 27 19 1 0 0 0 0 28 15 1 0 0 0 0 28 20 1 0 0 0 0 29 16 1 0 0 0 0 29 20 1 0 0 0 0 M END 3D SDF for NP0335130 (Piceatannol 4'-glucoside)Mrv2104 05262302332D 29 31 0 0 0 0 999 V2000 2.1434 1.2375 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 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 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 4.2868 0.8250 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 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 7.0125 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 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 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 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 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 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 2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 4 3 2 0 0 0 0 10 1 1 0 0 0 0 10 3 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 11 5 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 12 8 2 0 0 0 0 13 6 2 0 0 0 0 13 8 1 0 0 0 0 14 7 1 0 0 0 0 15 4 1 0 0 0 0 15 14 2 0 0 0 0 16 9 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 9 1 0 0 0 0 22 12 1 0 0 0 0 23 13 1 0 0 0 0 24 14 1 0 0 0 0 25 17 1 0 0 0 0 26 18 1 0 0 0 0 27 19 1 0 0 0 0 28 15 1 0 0 0 0 28 20 1 0 0 0 0 29 16 1 0 0 0 0 29 20 1 0 0 0 0 M END > <DATABASE_ID> NP0335130 > <DATABASE_NAME> NP-MRD > <SMILES> OCC1OC(OC2=C(O)C=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-4-3-10(7-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1- > <INCHI_KEY> OLCVEOSSVCAFGR-UPHRSURJNA-N > <FORMULA> C20H22O9 > <MOLECULAR_WEIGHT> 406.387 > <EXACT_MASS> 406.126382288 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 51 > <JCHEM_AVERAGE_POLARIZABILITY> 39.94906649393864 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-{4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_LOGP> 0.8307574713333334 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.750386236648119 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.045112513093624 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810923549038426 > <JCHEM_POLAR_SURFACE_AREA> 160.07 > <JCHEM_REFRACTIVITY> 101.58079999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 2-{4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0335130 (Piceatannol 4'-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 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.667 6.160 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.334 13.090 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.335 6.160 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.001 6.930 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.334 11.550 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.000 10.780 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.000 9.240 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.334 8.470 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.667 9.240 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 0.000 13.860 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 8.002 6.160 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 10.669 1.540 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 6.668 6.930 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 -1.334 11.550 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -1.334 8.470 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 1.334 6.930 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 4.001 8.470 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 2.667 10.780 0.000 0.00 0.00 O+0 CONECT 1 2 10 CONECT 2 1 11 CONECT 3 4 10 CONECT 4 3 15 CONECT 5 11 12 CONECT 6 11 13 CONECT 7 10 14 CONECT 8 12 13 CONECT 9 16 21 CONECT 10 1 3 7 CONECT 11 2 5 6 CONECT 12 5 8 22 CONECT 13 6 8 23 CONECT 14 7 15 24 CONECT 15 4 14 28 CONECT 16 9 17 29 CONECT 17 16 18 25 CONECT 18 17 19 26 CONECT 19 18 20 27 CONECT 20 19 28 29 CONECT 21 9 CONECT 22 12 CONECT 23 13 CONECT 24 14 CONECT 25 17 CONECT 26 18 CONECT 27 19 CONECT 28 15 20 CONECT 29 16 20 MASTER 0 0 0 0 0 0 0 0 29 0 62 0 END SMILES for NP0335130 (Piceatannol 4'-glucoside)OCC1OC(OC2=C(O)C=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O INCHI for NP0335130 (Piceatannol 4'-glucoside)InChI=1/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-4-3-10(7-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1- 3D Structure for NP0335130 (Piceatannol 4'-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H22O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 406.3870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 406.12638 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-{4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-{4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OCC1OC(OC2=C(O)C=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-4-3-10(7-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1- | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OLCVEOSSVCAFGR-UPHRSURJNA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |