Showing NP-Card for Taichunamide B (NP0331616)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2023-05-05 12:00:57 UTC | |||||||||||||||
Updated at | 2024-05-11 04:52:29 UTC | |||||||||||||||
NP-MRD ID | NP0331616 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Taichunamide B | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331616 (Taichunamide B)Mrv1652305052314002D 34 40 0 0 1 0 999 V2000 5.5187 -0.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9184 0.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 1.3539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0178 0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 1.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 1.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1304 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 1.9338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6285 2.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 -0.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 2.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 2.2504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7684 3.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 2.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 3.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9076 3.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 2.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 1.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7433 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1685 -0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9933 -0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3930 0.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9678 1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3675 2.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1923 2.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6175 1.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2400 1.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2589 0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2179 0.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 6 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 4 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 3 21 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 27 34 1 0 0 0 0 M END 3D SDF for NP0331616 (Taichunamide B)Mrv1652305052314002D 34 40 0 0 1 0 999 V2000 5.5187 -0.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9184 0.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 1.3539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0178 0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 1.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 1.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1304 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 1.9338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6285 2.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 -0.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 2.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 2.2504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7684 3.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 2.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 3.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9076 3.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 2.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 1.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7433 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1685 -0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9933 -0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3930 0.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9678 1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3675 2.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1923 2.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6175 1.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2400 1.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2589 0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2179 0.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 6 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 4 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 3 21 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 27 34 1 0 0 0 0 M END > <DATABASE_ID> NP0331616 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@]12C[C@@]34CCCN3C(=O)[C@@]1(NC4=O)C1=C(O)C3=C(N=C1C2(C)C)C1=C(OC(C)(C)C=C1)C=C3 > <INCHI_IDENTIFIER> InChI=1S/C26H27N3O4/c1-23(2)10-8-13-15(33-23)7-6-14-18(13)27-20-17(19(14)30)26-16(24(20,3)4)12-25(21(31)28-26)9-5-11-29(25)22(26)32/h6-8,10,16H,5,9,11-12H2,1-4H3,(H,27,30)(H,28,31)/t16-,25+,26-/m0/s1 > <INCHI_KEY> XOCPYXYLNOINHV-HKFLSJHISA-N > <FORMULA> C26H27N3O4 > <MOLECULAR_WEIGHT> 445.519 > <EXACT_MASS> 445.200156361 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 60 > <JCHEM_AVERAGE_POLARIZABILITY> 48.663156020239455 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,17S,19R)-3-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{2,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-2,4(13),5,7(12),10,14-hexaene-24,26-dione > <JCHEM_LOGP> 2.8227350006666665 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.493925155229569 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.686550727808894 > <JCHEM_PKA_STRONGEST_BASIC> 1.8931961929583798 > <JCHEM_POLAR_SURFACE_AREA> 91.76 > <JCHEM_REFRACTIVITY> 121.67519999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> (1S,17S,19R)-3-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{2,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-2,4(13),5,7(12),10,14-hexaene-24,26-dione > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0331616 (Taichunamide B)HEADER PROTEIN 05-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 05-MAY-23 0 HETATM 1 O UNK 0 10.302 -0.254 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 11.048 1.093 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.254 2.413 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.670 2.527 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.500 1.267 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 5.895 1.931 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 4.465 1.216 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.271 2.229 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.977 3.630 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.578 3.610 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.773 4.866 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 7.829 -0.238 0.000 0.00 0.00 O+0 HETATM 13 N UNK 0 7.213 2.366 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 7.028 3.761 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 7.982 4.971 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 8.364 4.201 0.000 0.00 0.00 C+0 HETATM 17 H UNK 0 8.901 5.644 0.000 0.00 0.00 H+0 HETATM 18 C UNK 0 9.837 4.820 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.042 6.139 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.027 5.797 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 11.000 3.760 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 12.540 3.788 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 13.333 2.468 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 12.587 1.121 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 13.381 -0.199 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.921 -0.171 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 15.667 1.176 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 14.873 2.495 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 15.619 3.843 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 17.159 3.870 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 17.953 2.551 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 19.115 3.561 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 19.150 1.582 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 17.207 1.203 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 24 CONECT 3 2 4 21 CONECT 4 3 5 13 16 CONECT 5 4 6 12 CONECT 6 5 7 10 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 6 9 11 14 CONECT 11 10 16 CONECT 12 5 CONECT 13 4 14 CONECT 14 13 10 15 CONECT 15 14 CONECT 16 4 11 17 18 CONECT 17 16 CONECT 18 16 19 20 21 CONECT 19 18 CONECT 20 18 CONECT 21 3 18 22 CONECT 22 21 23 CONECT 23 22 24 28 CONECT 24 23 2 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 34 CONECT 28 27 23 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 33 34 CONECT 32 31 CONECT 33 31 CONECT 34 31 27 MASTER 0 0 0 0 0 0 0 0 34 0 80 0 END SMILES for NP0331616 (Taichunamide B)[H][C@@]12C[C@@]34CCCN3C(=O)[C@@]1(NC4=O)C1=C(O)C3=C(N=C1C2(C)C)C1=C(OC(C)(C)C=C1)C=C3 INCHI for NP0331616 (Taichunamide B)InChI=1S/C26H27N3O4/c1-23(2)10-8-13-15(33-23)7-6-14-18(13)27-20-17(19(14)30)26-16(24(20,3)4)12-25(21(31)28-26)9-5-11-29(25)22(26)32/h6-8,10,16H,5,9,11-12H2,1-4H3,(H,27,30)(H,28,31)/t16-,25+,26-/m0/s1 3D Structure for NP0331616 (Taichunamide B) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C26H27N3O4 | |||||||||||||||
Average Mass | 445.5190 Da | |||||||||||||||
Monoisotopic Mass | 445.20016 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@@]12C[C@@]34CCCN3C(=O)[C@@]1(NC4=O)C1=C(O)C3=C(N=C1C2(C)C)C1=C(OC(C)(C)C=C1)C=C3 | |||||||||||||||
InChI Identifier | InChI=1S/C26H27N3O4/c1-23(2)10-8-13-15(33-23)7-6-14-18(13)27-20-17(19(14)30)26-16(24(20,3)4)12-25(21(31)28-26)9-5-11-29(25)22(26)32/h6-8,10,16H,5,9,11-12H2,1-4H3,(H,27,30)(H,28,31)/t16-,25+,26-/m0/s1 | |||||||||||||||
InChI Key | XOCPYXYLNOINHV-HKFLSJHISA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
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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 |
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