Showing NP-Card for 3',4',5,7,8-Pentamethoxyflavanone (NP0335560)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 02:10:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 02:10:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0335560 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3',4',5,7,8-Pentamethoxyflavanone | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0335560 (3',4',5,7,8-Pentamethoxyflavanone)Mrv2104 05262304422D 27 29 0 0 0 0 999 V2000 -1.4289 -2.4750 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 2.8579 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 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 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 0.7145 -1.2375 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 -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 -1.2375 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 0.0000 -1.6500 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 0.8250 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 2.8579 0.0000 0.0000 C 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 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 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 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 6 2 0 0 0 0 11 6 1 0 0 0 0 11 8 2 0 0 0 0 12 9 1 0 0 0 0 13 7 1 0 0 0 0 14 9 1 0 0 0 0 14 11 1 0 0 0 0 15 8 1 0 0 0 0 15 13 2 0 0 0 0 16 10 2 0 0 0 0 17 10 1 0 0 0 0 18 12 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 18 2 0 0 0 0 20 19 1 0 0 0 0 21 12 2 0 0 0 0 22 1 1 0 0 0 0 22 13 1 0 0 0 0 23 2 1 0 0 0 0 23 15 1 0 0 0 0 24 3 1 0 0 0 0 24 16 1 0 0 0 0 25 4 1 0 0 0 0 25 17 1 0 0 0 0 26 5 1 0 0 0 0 26 19 1 0 0 0 0 27 14 1 0 0 0 0 27 20 1 0 0 0 0 M END 3D SDF for NP0335560 (3',4',5,7,8-Pentamethoxyflavanone)Mrv2104 05262304422D 27 29 0 0 0 0 999 V2000 -1.4289 -2.4750 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 2.8579 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 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 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 0.7145 -1.2375 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 -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 -1.2375 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 0.0000 -1.6500 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 0.8250 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 2.8579 0.0000 0.0000 C 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 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 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 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 6 2 0 0 0 0 11 6 1 0 0 0 0 11 8 2 0 0 0 0 12 9 1 0 0 0 0 13 7 1 0 0 0 0 14 9 1 0 0 0 0 14 11 1 0 0 0 0 15 8 1 0 0 0 0 15 13 2 0 0 0 0 16 10 2 0 0 0 0 17 10 1 0 0 0 0 18 12 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 18 2 0 0 0 0 20 19 1 0 0 0 0 21 12 2 0 0 0 0 22 1 1 0 0 0 0 22 13 1 0 0 0 0 23 2 1 0 0 0 0 23 15 1 0 0 0 0 24 3 1 0 0 0 0 24 16 1 0 0 0 0 25 4 1 0 0 0 0 25 17 1 0 0 0 0 26 5 1 0 0 0 0 26 19 1 0 0 0 0 27 14 1 0 0 0 0 27 20 1 0 0 0 0 M END > <DATABASE_ID> NP0335560 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC(OC)=C(OC)C2=C1C(=O)CC(O2)C1=CC(OC)=C(OC)C=C1 > <INCHI_IDENTIFIER> InChI=1/C20H22O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-8,10,14H,9H2,1-5H3 > <INCHI_KEY> KDAYBJYBUBBFCG-UHFFFAOYNA-N > <FORMULA> C20H22O7 > <MOLECULAR_WEIGHT> 374.389 > <EXACT_MASS> 374.136553048 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 49 > <JCHEM_AVERAGE_POLARIZABILITY> 39.11284652901655 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3,4-dihydro-2H-1-benzopyran-4-one > <JCHEM_LOGP> 2.307447687 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.241504298155157 > <JCHEM_PKA_STRONGEST_BASIC> -4.147786271944499 > <JCHEM_POLAR_SURFACE_AREA> 72.45000000000002 > <JCHEM_REFRACTIVITY> 97.66309999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-2,3-dihydro-1-benzopyran-4-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0335560 (3',4',5,7,8-Pentamethoxyflavanone)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 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.335 4.620 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 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.002 0.000 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 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 4.001 3.850 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 0.000 -4.620 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 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 CONECT 1 22 CONECT 2 23 CONECT 3 24 CONECT 4 25 CONECT 5 26 CONECT 6 7 11 CONECT 7 6 13 CONECT 8 11 15 CONECT 9 12 14 CONECT 10 16 17 CONECT 11 6 8 14 CONECT 12 9 18 21 CONECT 13 7 15 22 CONECT 14 9 11 27 CONECT 15 8 13 23 CONECT 16 10 18 24 CONECT 17 10 19 25 CONECT 18 12 16 20 CONECT 19 17 20 26 CONECT 20 18 19 27 CONECT 21 12 CONECT 22 1 13 CONECT 23 2 15 CONECT 24 3 16 CONECT 25 4 17 CONECT 26 5 19 CONECT 27 14 20 MASTER 0 0 0 0 0 0 0 0 27 0 58 0 END SMILES for NP0335560 (3',4',5,7,8-Pentamethoxyflavanone)COC1=CC(OC)=C(OC)C2=C1C(=O)CC(O2)C1=CC(OC)=C(OC)C=C1 INCHI for NP0335560 (3',4',5,7,8-Pentamethoxyflavanone)InChI=1/C20H22O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-8,10,14H,9H2,1-5H3 3D Structure for NP0335560 (3',4',5,7,8-Pentamethoxyflavanone) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H22O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 374.3890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 374.13655 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3,4-dihydro-2H-1-benzopyran-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-2,3-dihydro-1-benzopyran-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC(OC)=C(OC)C2=C1C(=O)CC(O2)C1=CC(OC)=C(OC)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C20H22O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-8,10,14H,9H2,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KDAYBJYBUBBFCG-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
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General References | Not Available |