NP-MRD: Showing NP-Card for Cyclotine (NP0015251)

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Record Information

Version

2.0

Created at

2021-01-06 00:25:38 UTC

Updated at

2021-07-15 17:19:27 UTC

NP-MRD ID

NP0015251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclotine

Provided By

NPAtlas

Description

Cyclotine is found in Talaromyces islandicus. Based on a literature review very few articles have been published on Cyclotine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117173D          

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    4.9773   -0.3244   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
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 34 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C1=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N5O7/c1-2-15-21(33)28-17(12-30)22(34)27-16(14-7-4-3-5-8-14)11-20(32)25-18(13-31)24(36)29-10-6-9-19(29)23(35)26-15/h3-5,7-8,15-19,30-31H,2,6,9-13H2,1H3,(H,25,32)(H,26,35)(H,27,34)(H,28,33)/t15-,16+,17-,18-,19-/m0/s1

> <INCHI_KEY>
JAPQCCQLPMCXRC-PJVZLEMVSA-N

> <FORMULA>
C24H33N5O7

> <MOLECULAR_WEIGHT>
503.556

> <EXACT_MASS>
503.237998423

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.36693864151944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9R,13S,18aS)-3-ethyl-6,13-bis(hydroxymethyl)-9-phenyl-octadecahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecane-1,4,7,11,14-pentone

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-2.5287382659999995

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.973317119394766

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.433489959245545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8443981388717363

> <JCHEM_POLAR_SURFACE_AREA>
177.17

> <JCHEM_REFRACTIVITY>
126.27579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,13S,18aS)-3-ethyl-6,13-bis(hydroxymethyl)-9-phenyl-dodecahydro-2H-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecane-1,4,7,11,14-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
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 20 21  1  0
 21 22  1  0
 22 23  2  0
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 25 26  1  0
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 21 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35  3  1  0
 11  7  1  0
 27 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  1
  4 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
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 17 55  1  0
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 27 63  1  0
 28 64  1  0
 31 65  1  1
 32 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.641  -3.842   2.417  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.839  -3.380   1.016  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.105  -2.035   0.778  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.285  -1.584  -0.546  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.299  -0.247  -1.048  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.610  -0.064  -2.088  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.002   0.878  -0.507  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.644   1.807  -1.562  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.055   3.014  -0.703  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.612   2.618   0.666  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.360   1.877   0.296  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.030   2.111   0.644  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.766   1.841   1.884  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.124   2.606  -0.123  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.195   4.156  -0.016  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.875   4.740  -0.658  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.152   2.337  -1.518  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.151   1.588  -2.194  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.953   1.257  -3.393  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.424   1.150  -1.615  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.311   0.024  -0.607  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.336   0.204   0.454  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.960   0.592   1.706  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.885   0.780   2.737  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.213   0.553   2.429  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.607   0.161   1.169  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.653  -0.012   0.181  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.608  -1.239  -1.233  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.354  -2.537  -0.762  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.342  -3.376  -0.752  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.037  -3.053  -0.265  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.191  -3.251  -1.480  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.977  -4.046  -2.356  0.00  0.00           O+0
HETATM   34  N   UNK     0       0.502  -2.274   0.793  0.00  0.00           N+0
HETATM   35  C   UNK     0      -0.763  -2.152   1.343  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.818  -2.133   2.663  0.00  0.00           O+0
HETATM   37  H   UNK     0      -1.669  -4.305   2.619  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.892  -3.068   3.177  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.401  -4.660   2.592  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.465  -4.155   0.332  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.917  -3.181   0.853  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.761  -1.344   1.419  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.457  -2.366  -1.265  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.949   0.542   0.065  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.528   1.309  -1.980  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.920   2.072  -2.332  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.454   3.871  -1.083  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.123   3.219  -0.787  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.346   1.840   1.034  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.507   3.369   1.410  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.072   2.312   0.378  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.143   4.504  -0.475  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.209   4.456   1.040  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.608   5.389  -1.353  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.626   2.723  -2.091  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.806   2.032  -1.016  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.156   0.955  -2.415  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.280   0.022  -0.269  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.938   0.766   1.957  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.585   1.088   3.731  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.916   0.705   3.244  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.640  -0.013   0.937  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.977  -0.324  -0.821  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.093  -1.167  -2.181  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.227  -4.135   0.088  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.057  -2.352  -2.042  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.678  -3.922  -1.251  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.809  -3.589  -2.557  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.236  -1.663   1.294  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40   41                                             
CONECT    3    2    4   35   42                                             
CONECT    4    3    5   43                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11   44                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   12    7                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17   51                                             
CONECT   15   14   16   52   53                                             
CONECT   16   15   54                                                       
CONECT   17   14   18   55                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   56   57                                             
CONECT   21   20   22   28   58                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24   59                                                  
CONECT   24   23   25   60                                                  
CONECT   25   24   26   61                                                  
CONECT   26   25   27   62                                                  
CONECT   27   26   22   63                                                  
CONECT   28   21   29   64                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34   65                                             
CONECT   32   31   33   66   67                                             
CONECT   33   32   68                                                       
CONECT   34   31   35   69                                                  
CONECT   35   34   36    3                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

RDKit          3D

69 71  0  0  0  0  0  0  0  0999 V2000
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   -2.3601    1.8769    0.2960 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8088   -3.5891   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -1.6625    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 11  7  1  0
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 33 68  1  0
 34 69  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₃₃N₅O₇

Average Mass

503.5560 Da

Monoisotopic Mass

503.23800 Da

IUPAC Name

(3S,6S,9R,13S,18aS)-3-ethyl-6,13-bis(hydroxymethyl)-9-phenyl-octadecahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecane-1,4,7,11,14-pentone

Traditional Name

(3S,6S,9R,13S,18aS)-3-ethyl-6,13-bis(hydroxymethyl)-9-phenyl-dodecahydro-2H-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecane-1,4,7,11,14-pentone

CAS Registry Number

Not Available

SMILES

CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)C[C@@H](NC(=O)[C@H](CO)NC1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H33N5O7/c1-2-15-21(33)28-17(12-30)22(34)27-16(14-7-4-3-5-8-14)11-20(32)25-18(13-31)24(36)29-10-6-9-19(29)23(35)26-15/h3-5,7-8,15-19,30-31H,2,6,9-13H2,1H3,(H,25,32)(H,26,35)(H,27,34)(H,28,33)/t15-,16+,17-,18-,19-/m0/s1

InChI Key

JAPQCCQLPMCXRC-PJVZLEMVSA-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

Species Name	Source	Reference
Talaromyces islandicus	NPAtlas	26954535

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	-0.97	ALOGPS
logP	-2.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	10.43	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	177.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.28 m³·mol⁻¹	ChemAxon
Polarizability	50.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024675

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720576

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cyclotine (NP0015251)

MOL for NP0015251 (Cyclotine)

3D MOL for NP0015251 (Cyclotine)

3D SDF for NP0015251 (Cyclotine)

3D-SDF for NP0015251 (Cyclotine)

PDB for NP0015251 (Cyclotine)

3D PDB for NP0015251 (Cyclotine)

SMILES for NP0015251 (Cyclotine)

INCHI for NP0015251 (Cyclotine)

Structure for NP0015251 (Cyclotine)

3D Structure for NP0015251 (Cyclotine)