Showing NP-Card for Maytenoid K (NP0332046)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2023-10-31 04:40:52 UTC | |||||||||||||||
Updated at | 2024-04-19 09:58:34 UTC | |||||||||||||||
NP-MRD ID | NP0332046 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Maytenoid K | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0332046 (Maytenoid K)Mrv2104 10312304402D 37 40 0 0 1 0 999 V2000 2.4293 1.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 0.5545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3913 -0.1453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2535 -0.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 -0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 -1.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -0.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 -0.9383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6704 -1.6390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -0.2588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0114 -0.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 0.1310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1624 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 1.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 0.4298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7485 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -0.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 1.2803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4305 2.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 2.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 4.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 5.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 5.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 4.5602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 3.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 3.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1003 0.5291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8453 1.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 0.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 1 0 0 0 12 9 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 19 23 1 1 0 0 0 19 24 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 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 27 34 2 0 0 0 0 35 25 1 0 0 0 0 12 35 1 0 0 0 0 35 2 1 0 0 0 0 35 36 1 1 0 0 0 36 37 1 0 0 0 0 M END 3D SDF for NP0332046 (Maytenoid K)Mrv2104 10312304402D 37 40 0 0 1 0 999 V2000 2.4293 1.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 0.5545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3913 -0.1453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2535 -0.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 -0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 -1.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -0.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 -0.9383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6704 -1.6390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -0.2588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0114 -0.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 0.1310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1624 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 1.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 0.4298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7485 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -0.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 1.2803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4305 2.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 2.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 4.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 5.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 5.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 4.5602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 3.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 3.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1003 0.5291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8453 1.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 0.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 1 0 0 0 12 9 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 19 23 1 1 0 0 0 19 24 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 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 27 34 2 0 0 0 0 35 25 1 0 0 0 0 12 35 1 0 0 0 0 35 2 1 0 0 0 0 35 36 1 1 0 0 0 36 37 1 0 0 0 0 M END > <DATABASE_ID> NP0332046 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]12C[C@H](OC(=O)C3=CC=CN=C3)[C@]3(CO)[C@@H](O)[C@H](C[C@](C)(O)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(C)=O > <INCHI_IDENTIFIER> InChI=1S/C25H33NO10/c1-13(28)33-17-10-23(5,32)25-20(34-14(2)29)16(22(3,4)36-25)9-18(24(25,12-27)19(17)30)35-21(31)15-7-6-8-26-11-15/h6-8,11,16-20,27,30,32H,9-10,12H2,1-5H3/t16-,17+,18+,19+,20-,23+,24-,25+/m1/s1 > <INCHI_KEY> MDXKCFLQOAXERO-QUDOZADFSA-N > <FORMULA> C25H33NO10 > <MOLECULAR_WEIGHT> 507.536 > <EXACT_MASS> 507.210446267 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 50.26385144773735 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,4S,5R,6S,7S,9R,12R)-4,12-bis(acetyloxy)-2,5-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate > <JCHEM_LOGP> -0.9631280399999992 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.868032585786136 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.250846135371965 > <JCHEM_PKA_STRONGEST_BASIC> 3.2408577733980137 > <JCHEM_POLAR_SURFACE_AREA> 161.71 > <JCHEM_REFRACTIVITY> 121.40749999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,4S,5R,6S,7S,9R,12R)-4,12-bis(acetyloxy)-2,5-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332046 (Maytenoid K)HEADER PROTEIN 31-OCT-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 31-OCT-23 0 HETATM 1 O UNK 0 4.535 2.614 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 3.625 1.035 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 4.464 -0.271 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 6.073 -0.795 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 7.201 -1.989 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 8.789 -1.810 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 7.027 -3.572 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 3.767 -1.657 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.228 -1.751 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 1.251 -3.059 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 2.757 -3.320 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.294 -0.483 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 0.021 -1.568 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 0.177 0.245 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 0.303 1.651 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.578 1.949 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.630 0.749 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.109 2.526 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.089 0.802 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.397 -0.779 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.300 -0.321 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.198 -2.265 0.000 0.00 0.00 C+0 HETATM 23 H UNK 0 -0.375 -0.563 0.000 0.00 0.00 H+0 HETATM 24 C UNK 0 -0.401 2.263 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.200 2.390 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 0.804 4.067 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.151 5.421 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.486 6.888 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.452 8.109 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.136 9.532 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.663 9.734 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 2.601 8.512 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 2.012 7.089 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.715 5.783 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 2.054 0.988 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 3.445 2.095 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 5.171 1.645 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 35 CONECT 3 2 4 8 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 CONECT 8 3 9 CONECT 9 8 10 11 12 CONECT 10 9 CONECT 11 9 CONECT 12 9 13 14 35 CONECT 13 12 20 CONECT 14 12 15 19 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 CONECT 19 14 20 23 24 CONECT 20 19 13 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 19 CONECT 24 19 25 CONECT 25 24 26 35 CONECT 26 25 27 CONECT 27 26 28 34 CONECT 28 27 29 33 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 28 CONECT 34 27 CONECT 35 25 12 2 36 CONECT 36 35 37 CONECT 37 36 MASTER 0 0 0 0 0 0 0 0 37 0 80 0 END SMILES for NP0332046 (Maytenoid K)[H][C@]12C[C@H](OC(=O)C3=CC=CN=C3)[C@]3(CO)[C@@H](O)[C@H](C[C@](C)(O)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(C)=O INCHI for NP0332046 (Maytenoid K)InChI=1S/C25H33NO10/c1-13(28)33-17-10-23(5,32)25-20(34-14(2)29)16(22(3,4)36-25)9-18(24(25,12-27)19(17)30)35-21(31)15-7-6-8-26-11-15/h6-8,11,16-20,27,30,32H,9-10,12H2,1-5H3/t16-,17+,18+,19+,20-,23+,24-,25+/m1/s1 3D Structure for NP0332046 (Maytenoid K) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C25H33NO10 | |||||||||||||||
Average Mass | 507.5360 Da | |||||||||||||||
Monoisotopic Mass | 507.21045 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@]12C[C@H](OC(=O)C3=CC=CN=C3)[C@]3(CO)[C@@H](O)[C@H](C[C@](C)(O)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(C)=O | |||||||||||||||
InChI Identifier | InChI=1S/C25H33NO10/c1-13(28)33-17-10-23(5,32)25-20(34-14(2)29)16(22(3,4)36-25)9-18(24(25,12-27)19(17)30)35-21(31)15-7-6-8-26-11-15/h6-8,11,16-20,27,30,32H,9-10,12H2,1-5H3/t16-,17+,18+,19+,20-,23+,24-,25+/m1/s1 | |||||||||||||||
InChI Key | MDXKCFLQOAXERO-QUDOZADFSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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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 |