NP-MRD: Showing NP-Card for Antibiotic CC 12 (NP0061605)

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Record Information

Version

2.0

Created at

2022-04-28 06:21:56 UTC

Updated at

2022-04-28 06:21:56 UTC

NP-MRD ID

NP0061605

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic CC 12

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208212D          

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M  END

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M  END


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M  END
> <DATABASE_ID>
NP0061605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CC[C@H]1C(C)=C[C@@H]2[C@H](O)[C@@H](O)CC[C@H]2[C@]1(C)C(=O)C1=C(O)CNC1=O)[C@@H](O)C(\C)=C\C[C@H](O)\C=C\[C@@H](C)[C@H](O)\C=C/C[C@H](O)C(\C)=C/C[C@@H](O)C[C@H]1CCCN1C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C47H74N4O10/c1-26(37(54)10-7-11-38(55)27(2)13-18-33(53)24-31-9-8-22-51(31)46(48)49)12-16-32(52)17-14-28(3)42(58)29(4)15-19-35-30(5)23-34-36(20-21-39(56)43(34)59)47(35,6)44(60)41-40(57)25-50-45(41)61/h7,10,12-14,16,23,26,29,31-39,42-43,52-59H,8-9,11,15,17-22,24-25H2,1-6H3,(H3,48,49)(H,50,61)/b10-7-,16-12+,27-13-,28-14+/t26-,29+,31-,32-,33-,34+,35+,36-,37-,38+,39+,42+,43+,47-/m1/s1

> <INCHI_KEY>
BCOQUXPMOLQABB-MXCMUHMXSA-N

> <FORMULA>
C47H74N4O10

> <MOLECULAR_WEIGHT>
855.127

> <EXACT_MASS>
854.540494599

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
94.4815776122698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,4Z,6S,8Z,10R,11R,12E,14S,16E,18R,19S)-21-[(1S,2S,4aS,5S,6S,8aR)-5,6-dihydroxy-1-(4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrole-3-carbonyl)-1,3-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraen-1-yl]pyrrolidine-1-carboximidamide

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
0.20127182875647906

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.1746355758034

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.122833507701818

> <JCHEM_PKA_STRONGEST_BASIC>
12.152053645907237

> <JCHEM_POLAR_SURFACE_AREA>
261.12

> <JCHEM_REFRACTIVITY>
252.9055

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,4Z,6S,8Z,10R,11R,12E,14S,16E,18R,19S)-21-[(1S,2S,4aS,5S,6S,8aR)-5,6-dihydroxy-1-(4-hydroxy-2-oxo-1,5-dihydropyrrole-3-carbonyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraen-1-yl]pyrrolidine-1-carboximidamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.723   1.360   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.262   1.413   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.093   2.666   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.629   2.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.002   4.267   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.696   5.083   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.484   4.094   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.978   4.466   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.124   2.401   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.723   1.360   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   3.850   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      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -18.672   4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -21.500   4.628   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -23.006   4.308   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -23.776   5.642   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0     -22.746   6.786   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0     -23.066   8.293   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0     -24.531   8.769   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0     -21.921   9.323   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    1    7   16                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13                                                            
CONECT   15   10                                                            
CONECT   16    6                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19    4   21                                                  
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23    2                                                            
CONECT   24    1   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   61                                                  
CONECT   29   28   30   60                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   59                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   51   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   45                                                            
CONECT   60   29                                                            
CONECT   61   28                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₄N₄O₁₀

Average Mass

855.1270 Da

Monoisotopic Mass

854.54049 Da

IUPAC Name

(2R)-2-[(2R,4Z,6S,8Z,10R,11R,12E,14S,16E,18R,19S)-21-[(1S,2S,4aS,5S,6S,8aR)-5,6-dihydroxy-1-(4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrole-3-carbonyl)-1,3-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraen-1-yl]pyrrolidine-1-carboximidamide

Traditional Name

(2R)-2-[(2R,4Z,6S,8Z,10R,11R,12E,14S,16E,18R,19S)-21-[(1S,2S,4aS,5S,6S,8aR)-5,6-dihydroxy-1-(4-hydroxy-2-oxo-1,5-dihydropyrrole-3-carbonyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraen-1-yl]pyrrolidine-1-carboximidamide

CAS Registry Number

Not Available

SMILES

C[C@@H](CC[C@H]1C(C)=C[C@@H]2[C@H](O)[C@@H](O)CC[C@H]2[C@]1(C)C(=O)C1=C(O)CNC1=O)[C@@H](O)C(\C)=C\C[C@H](O)\C=C\[C@@H](C)[C@H](O)\C=C/C[C@H](O)C(\C)=C/C[C@@H](O)C[C@H]1CCCN1C(N)=N

InChI Identifier

InChI=1S/C47H74N4O10/c1-26(37(54)10-7-11-38(55)27(2)13-18-33(53)24-31-9-8-22-51(31)46(48)49)12-16-32(52)17-14-28(3)42(58)29(4)15-19-35-30(5)23-34-36(20-21-39(56)43(34)59)47(35,6)44(60)41-40(57)25-50-45(41)61/h7,10,12-14,16,23,26,29,31-39,42-43,52-59H,8-9,11,15,17-22,24-25H2,1-6H3,(H3,48,49)(H,50,61)/b10-7-,16-12+,27-13-,28-14+/t26-,29+,31-,32-,33-,34+,35+,36-,37-,38+,39+,42+,43+,47-/m1/s1

InChI Key

BCOQUXPMOLQABB-MXCMUHMXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.38	ALOGPS
logP	0.2	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	12.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	261.12 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	252.91 m³·mol⁻¹	ChemAxon
Polarizability	94.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic CC 12 (NP0061605)

MOL for NP0061605 (Antibiotic CC 12)

3D MOL for NP0061605 (Antibiotic CC 12)

3D SDF for NP0061605 (Antibiotic CC 12)

3D-SDF for NP0061605 (Antibiotic CC 12)

PDB for NP0061605 (Antibiotic CC 12)

3D PDB for NP0061605 (Antibiotic CC 12)

SMILES for NP0061605 (Antibiotic CC 12)

INCHI for NP0061605 (Antibiotic CC 12)

Structure for NP0061605 (Antibiotic CC 12)

3D Structure for NP0061605 (Antibiotic CC 12)