Showing NP-Card for Vestitone 7-glucoside (NP0336206)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 05:12:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 05:12:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0336206 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Vestitone 7-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0336206 (Vestitone 7-glucoside)Mrv2104 05262307442D 31 34 0 0 0 0 999 V2000 7.1447 0.8250 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 0.7145 -0.4125 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 4.2868 0.8250 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 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 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 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 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 4.2868 0.0000 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 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 0.0000 -4.1250 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 0.7145 -2.8875 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 -1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 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 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 0 0 0 5 4 2 0 0 0 0 11 2 1 0 0 0 0 11 6 1 0 0 0 0 12 6 1 0 0 0 0 12 10 1 0 0 0 0 13 4 1 0 0 0 0 13 7 2 0 0 0 0 14 3 1 0 0 0 0 14 8 2 0 0 0 0 15 5 1 0 0 0 0 15 12 1 0 0 0 0 16 7 1 0 0 0 0 16 15 2 0 0 0 0 17 8 1 0 0 0 0 17 11 2 0 0 0 0 18 9 1 0 0 0 0 19 18 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 9 1 0 0 0 0 24 16 1 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 13 1 0 0 0 0 29 10 1 0 0 0 0 29 17 1 0 0 0 0 30 14 1 0 0 0 0 30 22 1 0 0 0 0 31 18 1 0 0 0 0 31 22 1 0 0 0 0 M END 3D SDF for NP0336206 (Vestitone 7-glucoside)Mrv2104 05262307442D 31 34 0 0 0 0 999 V2000 7.1447 0.8250 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 0.7145 -0.4125 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 4.2868 0.8250 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 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 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 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 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 4.2868 0.0000 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 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 0.0000 -4.1250 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 0.7145 -2.8875 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 -1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 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 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 0 0 0 5 4 2 0 0 0 0 11 2 1 0 0 0 0 11 6 1 0 0 0 0 12 6 1 0 0 0 0 12 10 1 0 0 0 0 13 4 1 0 0 0 0 13 7 2 0 0 0 0 14 3 1 0 0 0 0 14 8 2 0 0 0 0 15 5 1 0 0 0 0 15 12 1 0 0 0 0 16 7 1 0 0 0 0 16 15 2 0 0 0 0 17 8 1 0 0 0 0 17 11 2 0 0 0 0 18 9 1 0 0 0 0 19 18 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 9 1 0 0 0 0 24 16 1 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 13 1 0 0 0 0 29 10 1 0 0 0 0 29 17 1 0 0 0 0 30 14 1 0 0 0 0 30 22 1 0 0 0 0 31 18 1 0 0 0 0 31 22 1 0 0 0 0 M END > <DATABASE_ID> NP0336206 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC(OC1OC(CO)C(O)C(O)C1O)=C2 > <INCHI_IDENTIFIER> InChI=1/C22H26O9/c1-28-13-4-5-15(16(24)7-13)12-6-11-2-3-14(8-17(11)29-10-12)30-22-21(27)20(26)19(25)18(9-23)31-22/h2-5,7-8,12,18-27H,6,9-10H2,1H3 > <INCHI_KEY> NJODPRHPJQYTHX-UHFFFAOYNA-N > <FORMULA> C22H26O9 > <MOLECULAR_WEIGHT> 434.441 > <EXACT_MASS> 434.157682417 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 57 > <JCHEM_AVERAGE_POLARIZABILITY> 44.87504036625792 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-{[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_LOGP> 0.7659385183333334 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.20162261330861 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.778846772689146 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810923437225645 > <JCHEM_POLAR_SURFACE_AREA> 138.07 > <JCHEM_REFRACTIVITY> 107.56779999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> 2-{[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0336206 (Vestitone 7-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 1.540 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.669 0.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.669 1.540 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 9.336 -2.310 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 12.003 2.310 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 0.000 -3.080 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -1.334 -5.390 0.000 0.00 0.00 O+0 CONECT 1 28 CONECT 2 3 11 CONECT 3 2 14 CONECT 4 5 13 CONECT 5 4 15 CONECT 6 11 12 CONECT 7 13 16 CONECT 8 14 17 CONECT 9 18 23 CONECT 10 12 29 CONECT 11 2 6 17 CONECT 12 6 10 15 CONECT 13 4 7 28 CONECT 14 3 8 30 CONECT 15 5 12 16 CONECT 16 7 15 24 CONECT 17 8 11 29 CONECT 18 9 19 31 CONECT 19 18 20 25 CONECT 20 19 21 26 CONECT 21 20 22 27 CONECT 22 21 30 31 CONECT 23 9 CONECT 24 16 CONECT 25 19 CONECT 26 20 CONECT 27 21 CONECT 28 1 13 CONECT 29 10 17 CONECT 30 14 22 CONECT 31 18 22 MASTER 0 0 0 0 0 0 0 0 31 0 68 0 END SMILES for NP0336206 (Vestitone 7-glucoside)COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC(OC1OC(CO)C(O)C(O)C1O)=C2 INCHI for NP0336206 (Vestitone 7-glucoside)InChI=1/C22H26O9/c1-28-13-4-5-15(16(24)7-13)12-6-11-2-3-14(8-17(11)29-10-12)30-22-21(27)20(26)19(25)18(9-23)31-22/h2-5,7-8,12,18-27H,6,9-10H2,1H3 3D Structure for NP0336206 (Vestitone 7-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H26O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 434.4410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 434.15768 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-{[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-{[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC(OC1OC(CO)C(O)C(O)C1O)=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C22H26O9/c1-28-13-4-5-15(16(24)7-13)12-6-11-2-3-14(8-17(11)29-10-12)30-22-21(27)20(26)19(25)18(9-23)31-22/h2-5,7-8,12,18-27H,6,9-10H2,1H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NJODPRHPJQYTHX-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 |