Showing NP-Card for Chrysosporazine T (NP0331303)
Record Information | ||||||||||||||||
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Version | 2.0 | |||||||||||||||
Created at | 2022-12-22 12:15:02 UTC | |||||||||||||||
Updated at | 2024-09-03 04:15:17 UTC | |||||||||||||||
NP-MRD ID | NP0331303 | |||||||||||||||
Natural Product DOI | https://doi.org/10.57994/0212 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Chrysosporazine T | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331303 (Chrysosporazine T)Mrv1652312222213152D 39 44 0 0 1 0 999 V2000 2.1434 2.0625 0.0000 O 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 2.8579 0.8250 0.0000 N 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 0.8250 0.0000 C 0 0 2 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 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 4.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 4.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 3.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 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 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 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 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -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 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 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 2.8579 -1.6500 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 2.1434 -2.8875 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 -1.6500 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 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 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 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 2 2 0 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 6 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 1 0 0 0 0 10 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 5 18 1 1 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 19 23 1 0 0 0 0 3 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 1 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 2 34 1 0 0 0 0 34 35 2 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 M END 3D SDF for NP0331303 (Chrysosporazine T)Mrv1652312222213152D 39 44 0 0 1 0 999 V2000 2.1434 2.0625 0.0000 O 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 2.8579 0.8250 0.0000 N 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 0.8250 0.0000 C 0 0 2 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 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 4.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 4.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 3.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 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 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 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 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -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 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 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 2.8579 -1.6500 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 2.1434 -2.8875 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 -1.6500 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 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 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 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 2 2 0 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 6 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 1 0 0 0 0 10 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 5 18 1 1 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 19 23 1 0 0 0 0 3 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 1 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 2 34 1 0 0 0 0 34 35 2 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 M END > <DATABASE_ID> NP0331303 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]1(CC2=CC(OC)=C3OCOC3=C2)CN2C(=O)C3=C(C=CC=C3)[C@]([H])(C3=CC=CC=C3)[C@@]2([H])CN1C(C)=O > <INCHI_IDENTIFIER> InChI=1S/C29H28N2O5/c1-18(32)30-16-24-27(20-8-4-3-5-9-20)22-10-6-7-11-23(22)29(33)31(24)15-21(30)12-19-13-25(34-2)28-26(14-19)35-17-36-28/h3-11,13-14,21,24,27H,12,15-17H2,1-2H3/t21-,24+,27-/m0/s1 > <INCHI_KEY> FFCKLYKOSDHVEK-WBWMCNGVSA-N > <FORMULA> C29H28N2O5 > <MOLECULAR_WEIGHT> 484.552 > <EXACT_MASS> 484.19982201 $$$$ PDB for NP0331303 (Chrysosporazine T)HEADER PROTEIN 22-DEC-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 22-DEC-22 0 HETATM 1 O UNK 0 4.001 3.850 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 5.335 1.540 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 6.668 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 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 12.003 8.470 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 9.016 8.436 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 7.484 8.597 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 6.858 7.190 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 18 H UNK 0 9.336 0.770 0.000 0.00 0.00 H+0 HETATM 19 N UNK 0 8.002 -0.000 0.000 0.00 0.00 N+0 HETATM 20 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 10.669 -0.000 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 25 H UNK 0 5.335 -1.540 0.000 0.00 0.00 H+0 HETATM 26 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 27 H UNK 0 2.667 -1.540 0.000 0.00 0.00 H+0 HETATM 28 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 34 CONECT 3 2 4 24 CONECT 4 3 5 CONECT 5 4 6 18 19 CONECT 6 5 7 CONECT 7 6 8 17 CONECT 8 7 9 CONECT 9 8 10 12 CONECT 10 9 11 CONECT 11 10 CONECT 12 9 13 16 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 12 15 17 CONECT 17 16 7 CONECT 18 5 CONECT 19 5 20 23 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 19 24 CONECT 24 3 23 25 26 CONECT 25 24 CONECT 26 24 27 28 35 CONECT 27 26 CONECT 28 26 29 33 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 28 CONECT 34 2 35 39 CONECT 35 34 26 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 34 MASTER 0 0 0 0 0 0 0 0 39 0 88 0 END SMILES for NP0331303 (Chrysosporazine T)[H][C@]1(CC2=CC(OC)=C3OCOC3=C2)CN2C(=O)C3=C(C=CC=C3)[C@]([H])(C3=CC=CC=C3)[C@@]2([H])CN1C(C)=O INCHI for NP0331303 (Chrysosporazine T)InChI=1S/C29H28N2O5/c1-18(32)30-16-24-27(20-8-4-3-5-9-20)22-10-6-7-11-23(22)29(33)31(24)15-21(30)12-19-13-25(34-2)28-26(14-19)35-17-36-28/h3-11,13-14,21,24,27H,12,15-17H2,1-2H3/t21-,24+,27-/m0/s1 3D Structure for NP0331303 (Chrysosporazine T) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C29H28N2O5 | |||||||||||||||
Average Mass | 484.5520 Da | |||||||||||||||
Monoisotopic Mass | 484.19982 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@]1(CC2=CC(OC)=C3OCOC3=C2)CN2C(=O)C3=C(C=CC=C3)[C@]([H])(C3=CC=CC=C3)[C@@]2([H])CN1C(C)=O | |||||||||||||||
InChI Identifier | InChI=1S/C29H28N2O5/c1-18(32)30-16-24-27(20-8-4-3-5-9-20)22-10-6-7-11-23(22)29(33)31(24)15-21(30)12-19-13-25(34-2)28-26(14-19)35-17-36-28/h3-11,13-14,21,24,27H,12,15-17H2,1-2H3/t21-,24+,27-/m0/s1 | |||||||||||||||
InChI Key | FFCKLYKOSDHVEK-WBWMCNGVSA-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 | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |