NP-MRD: Showing NP-Card for (+)-Yatakemycin (NP0061003)

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Record Information

Version

2.0

Created at

2022-04-28 05:56:35 UTC

Updated at

2022-04-28 05:56:35 UTC

NP-MRD ID

NP0061003

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Yatakemycin

Description

(+)-Yatakemycin belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review very few articles have been published on (+)-yatakemycin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207562D          

 49 57  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282207562D          

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    2.0907    1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    2.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657    1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657    0.3391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7137   -0.2740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0400    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    0.8821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    2.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    0.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904   -0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523    0.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892   -3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -3.6015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144   -5.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -5.2765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3121   -4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -1.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4963   -2.5440    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 30 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 23 40  1  6  0  0  0
 22 40  1  6  0  0  0
  6 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2C=C(NC2=C1)C(=O)N1C[C@H]2C[C@]22C3=C(NC(=C3)C(=O)N3CCC4=C5C=C(NC5=C(OC)C(O)=C34)C(=O)SC)C(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C35H29N5O8S/c1-47-25-10-19-14(7-23(25)41)6-20(36-19)33(45)40-13-15-12-35(15)18-9-21(37-28(18)24(42)11-26(35)40)32(44)39-5-4-16-17-8-22(34(46)49-3)38-27(17)31(48-2)30(43)29(16)39/h6-11,15,36-38,41,43H,4-5,12-13H2,1-3H3/t15-,35-/m1/s1

> <INCHI_KEY>
CMFSXTISUXTEGX-QXPWRNTLSA-N

> <FORMULA>
C35H29N5O8S

> <MOLECULAR_WEIGHT>
679.7

> <EXACT_MASS>
679.173684088

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
73.76418063254914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,12S)-4-{4-hydroxy-5-methoxy-7-[(methylsulfanyl)carbonyl]-1H,2H,3H,6H-pyrrolo[3,2-e]indole-3-carbonyl}-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-trien-7-one

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
2.2267143173333324

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.011741292593035

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.243423638063566

> <JCHEM_PKA_STRONGEST_BASIC>
-3.399095703684384

> <JCHEM_POLAR_SURFACE_AREA>
181.04999999999995

> <JCHEM_REFRACTIVITY>
182.95129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,12S)-4-{4-hydroxy-5-methoxy-7-[(methylsulfanyl)carbonyl]-1H,2H,6H-pyrrolo[3,2-e]indole-3-carbonyl}-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-trien-7-one

> <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       8.920  -3.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.426  -2.780   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.902  -1.315   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.456  -3.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.980  -5.389   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.474  -5.709   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.444  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.904  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.428  -3.100   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.674  -2.195   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.674  -0.655   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.007   0.115   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.340   0.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.933  -0.511   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.903   0.633   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.673   1.967   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.179   1.647   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.903   3.300   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.673   4.634   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.363   3.300   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.593   1.967   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.363   0.633   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.332  -0.511   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.075   0.115   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.086   1.647   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.058   2.677   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.738   4.183   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.523   2.201   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.769   3.106   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.015   2.201   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.539   0.737   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.999   0.737   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -5.569  -0.408   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.075  -0.088   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.551   1.377   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.521   2.521   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.058   1.697   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.106  -1.232   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.612  -0.912   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.839  -0.832   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.313  -7.241   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.720  -7.867   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      11.750  -6.723   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      11.040  -9.374   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.896 -10.404   0.000  0.00  0.00           O+0
HETATM   46  S   UNK     0      12.505  -9.849   0.000  0.00  0.00           S+0
HETATM   47  C   UNK     0      13.649  -8.819   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.963  -3.604   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.993  -4.749   0.000  0.00  0.00           C+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   48                                                  
CONECT    5    4    6   43                                                  
CONECT    6    5    7   41                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    1   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   15   23   40                                             
CONECT   23   22   24   40                                                  
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   28                                                       
CONECT   33   31   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   30                                                       
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38                                                            
CONECT   40   23   22                                                       
CONECT   41    6   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42    5                                                       
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48    4   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₂₉N₅O₈S

Average Mass

679.7000 Da

Monoisotopic Mass

679.17368 Da

IUPAC Name

(1R,12S)-4-{4-hydroxy-5-methoxy-7-[(methylsulfanyl)carbonyl]-1H,2H,3H,6H-pyrrolo[3,2-e]indole-3-carbonyl}-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-trien-7-one

Traditional Name

(1R,12S)-4-{4-hydroxy-5-methoxy-7-[(methylsulfanyl)carbonyl]-1H,2H,6H-pyrrolo[3,2-e]indole-3-carbonyl}-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-trien-7-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C=C(NC2=C1)C(=O)N1C[C@H]2C[C@]22C3=C(NC(=C3)C(=O)N3CCC4=C5C=C(NC5=C(OC)C(O)=C34)C(=O)SC)C(=O)C=C12

InChI Identifier

InChI=1S/C35H29N5O8S/c1-47-25-10-19-14(7-23(25)41)6-20(36-19)33(45)40-13-15-12-35(15)18-9-21(37-28(18)24(42)11-26(35)40)32(44)39-5-4-16-17-8-22(34(46)49-3)38-27(17)31(48-2)30(43)29(16)39/h6-11,15,36-38,41,43H,4-5,12-13H2,1-3H3/t15-,35-/m1/s1

InChI Key

CMFSXTISUXTEGX-QXPWRNTLSA-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

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Indolecarboxylic acid derivative
Indolecarboxamide derivative
Hydroxyindole
N-acyl-piperidine
Indole
2-heteroaryl carboxamide
Pyrrole-2-carboxylic acid or derivatives
Pyrrole-2-carboxamide
Aryl ketone
Phenol ether
N-acylpyrrolidine
Anisole
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Substituted pyrrole
Piperidine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Tertiary carboxylic acid amide
Pyrrole
Pyrrolidine
Carbothioic s-ester
Carboxamide group
Thiocarboxylic acid ester
Ketone
Sulfenyl compound
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Azacycle
Ether
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.12	ALOGPS
logP	2.23	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.24	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	182.95 m³·mol⁻¹	ChemAxon
Polarizability	73.76 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9896408

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11721692

PDB ID

7YU

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Yatakemycin (NP0061003)

MOL for NP0061003 ((+)-Yatakemycin)

3D MOL for NP0061003 ((+)-Yatakemycin)

3D SDF for NP0061003 ((+)-Yatakemycin)

3D-SDF for NP0061003 ((+)-Yatakemycin)

PDB for NP0061003 ((+)-Yatakemycin)

3D PDB for NP0061003 ((+)-Yatakemycin)

SMILES for NP0061003 ((+)-Yatakemycin)

INCHI for NP0061003 ((+)-Yatakemycin)

Structure for NP0061003 ((+)-Yatakemycin)

3D Structure for NP0061003 ((+)-Yatakemycin)