Showing NP-Card for Baicalein 7-O-β-D-xylopyranoside (NP0331101)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-11-08 06:03:11 UTC | |||||||||||||||
Updated at | 2022-11-08 06:18:19 UTC | |||||||||||||||
NP-MRD ID | NP0331101 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Baicalein 7-O-β-D-xylopyranoside | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331101 (Baicalein 7-O-β-D-xylopyranoside)Mrv1652311082207022D 29 32 0 0 1 0 999 V2000 -4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 2 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 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 1 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 -0.7145 -1.2375 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 0.7145 -1.2375 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 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 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 2.1434 -1.2375 0.0000 C 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 2.8579 -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 -1.6500 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 3.5724 -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 0.0000 -0.0000 0.0000 C 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 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 7 24 1 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 2 28 1 0 0 0 0 28 29 1 1 0 0 0 M END 3D SDF for NP0331101 (Baicalein 7-O-β-D-xylopyranoside)Mrv1652311082207022D 29 32 0 0 1 0 999 V2000 -4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 2 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 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 1 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 -0.7145 -1.2375 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 0.7145 -1.2375 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 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 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 2.1434 -1.2375 0.0000 C 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 2.8579 -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 -1.6500 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 3.5724 -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 0.0000 -0.0000 0.0000 C 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 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 7 24 1 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 2 28 1 0 0 0 0 28 29 1 1 0 0 0 M END > <DATABASE_ID> NP0331101 > <DATABASE_NAME> NP-MRD > <SMILES> O[C@@H]1CO[C@@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC=CC=C3)C(O)=C2O)[C@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C20H18O9/c21-10-6-12(9-4-2-1-3-5-9)28-13-7-14(17(24)18(25)15(10)13)29-20-19(26)16(23)11(22)8-27-20/h1-7,11,16,19-20,22-26H,8H2/t11-,16+,19-,20+/m1/s1 > <INCHI_KEY> LEFNOOKMFZIFOI-GBMKHEONSA-N > <FORMULA> C20H18O9 > <MOLECULAR_WEIGHT> 402.355 > <EXACT_MASS> 402.09508216 $$$$ PDB for NP0331101 (Baicalein 7-O-β-D-xylopyranoside)HEADER PROTEIN 08-NOV-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-NOV-22 0 HETATM 1 O UNK 0 -8.002 0.000 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 2.667 1.540 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 0.000 1.540 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 28 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 26 CONECT 6 5 7 CONECT 7 6 8 24 CONECT 8 7 9 CONECT 9 8 10 15 CONECT 10 9 11 22 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 16 CONECT 15 14 9 CONECT 16 14 17 21 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 16 CONECT 22 10 23 24 CONECT 23 22 CONECT 24 22 7 25 CONECT 25 24 CONECT 26 5 27 28 CONECT 27 26 CONECT 28 26 2 29 CONECT 29 28 MASTER 0 0 0 0 0 0 0 0 29 0 64 0 END SMILES for NP0331101 (Baicalein 7-O-β-D-xylopyranoside)O[C@@H]1CO[C@@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC=CC=C3)C(O)=C2O)[C@H](O)[C@H]1O INCHI for NP0331101 (Baicalein 7-O-β-D-xylopyranoside)InChI=1S/C20H18O9/c21-10-6-12(9-4-2-1-3-5-9)28-13-7-14(17(24)18(25)15(10)13)29-20-19(26)16(23)11(22)8-27-20/h1-7,11,16,19-20,22-26H,8H2/t11-,16+,19-,20+/m1/s1 3D Structure for NP0331101 (Baicalein 7-O-β-D-xylopyranoside) | 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Synonyms | Not Available | |||||||||||||||
Chemical Formula | C22H28N2O4 | |||||||||||||||
Average Mass | 384.4760 Da | |||||||||||||||
Monoisotopic Mass | 384.20491 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@]12C[C@@H]([C@H](CC)CN1CC[C@]21C(=O)NC2=CC=CC=C12)C(=C/OC)\C(=O)OC | |||||||||||||||
InChI Identifier | InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19-,22-/m1/s1 | |||||||||||||||
InChI Key | DAXYUDFNWXHGBE-FHKMQTCFSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
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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 |