Np mrd loader

Showing NP-Card for Antibiotic X 14889C (NP0336587)

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Record Information
Version2.0
Created at2024-09-11 06:58:47 UTC
Updated at2024-09-11 06:58:47 UTC
NP-MRD IDNP0336587
Secondary Accession NumbersNone
Natural Product Identification
Common NameAntibiotic X 14889C
Description Based on a literature review very few articles have been published on Antibiotic X 14889C.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336587 (Antibiotic X 14889C)


  Mrv2104 05262309312D          

 43 45  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    0.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9327   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4410   -2.5995    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0336587 (Antibiotic X 14889C)

Download
3D SDF for NP0336587 (Antibiotic X 14889C)

  Mrv2104 05262309312D          

 43 45  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    0.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9327   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -2.5995    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9561   -1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  2  1  0  0  0  0
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 24 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0336587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C1OC(C)(CC1C)C1(O)OC(CC)(CC1C)C(C)O)C(=O)C(C)C(O)C(C)C1OC(O)(CC(O)=O)C(C)CC1C

> <INCHI_IDENTIFIER>
InChI=1/C33H58O10/c1-11-24(29-18(4)14-30(10,41-29)33(40)20(6)15-31(12-2,43-33)23(9)34)27(38)21(7)26(37)22(8)28-17(3)13-19(5)32(39,42-28)16-25(35)36/h17-24,26,28-29,34,37,39-40H,11-16H2,1-10H3,(H,35,36)

> <INCHI_KEY>
PMDYHIAMOYUOJS-UHFFFAOYNA-N

> <FORMULA>
C33H58O10

> <MOLECULAR_WEIGHT>
614.817

> <EXACT_MASS>
614.402998068

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
67.52388573132482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-{6-[5'-ethyl-2'-hydroxy-5'-(1-hydroxyethyl)-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-2-hydroxy-3,5-dimethyloxan-2-yl)acetic acid

> <JCHEM_LOGP>
5.022106296

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.788350450224293

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.299999463534588

> <JCHEM_PKA_STRONGEST_BASIC>
-3.037500725728835

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
160.0103000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6-{6-[5'-ethyl-2'-hydroxy-5'-(1-hydroxyethyl)-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-2-hydroxy-3,5-dimethyloxan-2-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336587 (Antibiotic X 14889C)
Download
PDB for NP0336587 (Antibiotic X 14889C)
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       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.231   0.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.608  -6.753   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.690  -4.852   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.799  -4.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.143  -1.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.001  -0.808   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.897  -4.102   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.245  -3.607   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.531  -6.067   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.928  -5.246   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.785  -3.607   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.638  -2.768   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.047  -6.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.667  -2.768   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.231  -2.142   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.261  -2.142   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.884  -1.863   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      19.037  -5.155   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      18.574  -7.782   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      17.521  -4.353   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.031  -0.808   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.174  -3.088   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.671  -5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.015  -1.237   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7   21                                                            
CONECT    8   22                                                            
CONECT    9   23                                                            
CONECT   10   30                                                            
CONECT   11    1   24                                                       
CONECT   12    2   31                                                       
CONECT   13   17   19                                                       
CONECT   14   18   30                                                       
CONECT   15   20   31                                                       
CONECT   16   25   32                                                       
CONECT   17    3   13   28                                                  
CONECT   18    4   14   29                                                  
CONECT   19    5   13   32                                                  
CONECT   20    6   15   33                                                  
CONECT   21    7   26   27                                                  
CONECT   22    8   26   28                                                  
CONECT   23    9   31   34                                                  
CONECT   24   11   27   29                                                  
CONECT   25   16   35   36                                                  
CONECT   26   21   22   37                                                  
CONECT   27   21   24   38                                                  
CONECT   28   17   22   42                                                  
CONECT   29   18   24   41                                                  
CONECT   30   10   14   33   41                                             
CONECT   31   12   15   23   43                                             
CONECT   32   16   19   39   42                                             
CONECT   33   20   30   40   43                                             
CONECT   34   23                                                            
CONECT   35   25                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39   32                                                            
CONECT   40   33                                                            
CONECT   41   29   30                                                       
CONECT   42   28   32                                                       
CONECT   43   31   33                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

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3D PDB for NP0336587 (Antibiotic X 14889C)
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SMILES for NP0336587 (Antibiotic X 14889C)
CCC(C1OC(C)(CC1C)C1(O)OC(CC)(CC1C)C(C)O)C(=O)C(C)C(O)C(C)C1OC(O)(CC(O)=O)C(C)CC1C
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INCHI for NP0336587 (Antibiotic X 14889C)
InChI=1/C33H58O10/c1-11-24(29-18(4)14-30(10,41-29)33(40)20(6)15-31(12-2,43-33)23(9)34)27(38)21(7)26(37)22(8)28-17(3)13-19(5)32(39,42-28)16-25(35)36/h17-24,26,28-29,34,37,39-40H,11-16H2,1-10H3,(H,35,36)
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SynonymsNot Available
Chemical FormulaC33H58O10
Average Mass614.8170 Da
Monoisotopic Mass614.40300 Da
IUPAC Name2-(6-{6-[5'-ethyl-2'-hydroxy-5'-(1-hydroxyethyl)-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-2-hydroxy-3,5-dimethyloxan-2-yl)acetic acid
Traditional Name(6-{6-[5'-ethyl-2'-hydroxy-5'-(1-hydroxyethyl)-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-2-hydroxy-3,5-dimethyloxan-2-yl)acetic acid
CAS Registry NumberNot Available
SMILES
CCC(C1OC(C)(CC1C)C1(O)OC(CC)(CC1C)C(C)O)C(=O)C(C)C(O)C(C)C1OC(O)(CC(O)=O)C(C)CC1C
InChI Identifier
InChI=1/C33H58O10/c1-11-24(29-18(4)14-30(10,41-29)33(40)20(6)15-31(12-2,43-33)23(9)34)27(38)21(7)26(37)22(8)28-17(3)13-19(5)32(39,42-28)16-25(35)36/h17-24,26,28-29,34,37,39-40H,11-16H2,1-10H3,(H,35,36)
InChI KeyPMDYHIAMOYUOJS-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.02ChemAxon
pKa (Strongest Acidic)4.3ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity160.01 m³·mol⁻¹ChemAxon
Polarizability67.52 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00016787  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References