NP-MRD: Showing NP-Card for Ansamitocin P 3' (NP0062087)

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Record Information

Version

2.0

Created at

2022-04-28 06:45:35 UTC

Updated at

2022-04-28 06:45:35 UTC

NP-MRD ID

NP0062087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ansamitocin P 3'

Description

Ansamitocin P 3' is found in Nocardia sp. No. C-15003 (N-1).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208452D          

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M  END

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    0.4347   -1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    0.5267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -1.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    1.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123    3.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    3.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    4.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    1.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251    0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -0.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   -1.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -2.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138   -3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -0.8071    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
 12 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  0  0  0  0
 10 34  1  1  0  0  0
 11 35  1  1  0  0  0
  9 36  1  1  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  1  0  0  0
  5 42  1  6  0  0  0
 42 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)O[C@H]1CC(=O)N(C)C2=CC(CC(C)=CC=C[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@H](C)[C@@H]3O[C@@]13C)=CC(OC)=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C32H43ClN2O9/c1-8-10-27(37)43-25-16-26(36)35(5)21-14-20(15-22(40-6)28(21)33)13-18(2)11-9-12-24(41-7)32(39)17-23(42-30(38)34-32)19(3)29-31(25,4)44-29/h9,11-12,14-15,19,23-25,29,39H,8,10,13,16-17H2,1-7H3,(H,34,38)/b12-9-,18-11+/t19-,23-,24+,25-,29-,31-,32-/m0/s1

> <INCHI_KEY>
WLKHTIAFMSHJLG-LQPRUIHASA-N

> <FORMULA>
C32H43ClN2O9

> <MOLECULAR_WEIGHT>
635.15

> <EXACT_MASS>
634.2657087

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.96552979181641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl butanoate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
4.484213352999999

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.717030349835243

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.39237697397816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.537044557641502

> <JCHEM_POLAR_SURFACE_AREA>
136.16000000000003

> <JCHEM_REFRACTIVITY>
163.18720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl butanoate

> <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       3.736  -3.026   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.164  -3.642   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.630  -4.210   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.147  -4.660   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.649  -4.159   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.215  -2.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.061  -1.323   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.379   0.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.128   1.692   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.721   2.443   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.201   2.196   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.574   2.031   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.008   2.208   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.441   2.269   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.167   3.784   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.982   1.658   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.125   0.319   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.186  -0.828   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.811  -2.348   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.169  -3.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.715  -2.711   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.806  -1.608   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.383  -0.106   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -2.472   0.983   0.000  0.00  0.00          Cl+0
HETATM   25  O   UNK     0      -3.297  -1.994   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.709  -3.477   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.009   2.837   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.583   3.571   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.921   4.333   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.425   4.004   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.930   5.873   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.268   6.635   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.277   8.175   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.747   3.636   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.263   3.417   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.382   2.585   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.820   0.141   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.938  -1.104   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.401  -1.014   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       8.674  -2.456   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      11.534  -1.853   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.718  -5.267   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.292  -6.747   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.987  -1.507   0.000  0.00  0.00           C+0
CONECT    1    2   20   44                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7   40   41                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12   34   35                                             
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   27                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19    1                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   17   24                                                  
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25                                                            
CONECT   27   16                                                            
CONECT   28   12   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   11   10                                                       
CONECT   35   11                                                            
CONECT   36    9                                                            
CONECT   37    8   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    6                                                       
CONECT   41    6                                                            
CONECT   42    5   43                                                       
CONECT   43   42                                                            
CONECT   44    1                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₃ClN₂O₉

Average Mass

635.1500 Da

Monoisotopic Mass

634.26571 Da

IUPAC Name

(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl butanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(=O)O[C@H]1CC(=O)N(C)C2=CC(CC(C)=CC=C[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@H](C)[C@@H]3O[C@@]13C)=CC(OC)=C2Cl

InChI Identifier

InChI=1S/C32H43ClN2O9/c1-8-10-27(37)43-25-16-26(36)35(5)21-14-20(15-22(40-6)28(21)33)13-18(2)11-9-12-24(41-7)32(39)17-23(42-30(38)34-32)19(3)29-31(25,4)44-29/h9,11-12,14-15,19,23-25,29,39H,8,10,13,16-17H2,1-7H3,(H,34,38)/b12-9-,18-11+/t19-,23-,24+,25-,29-,31-,32-/m0/s1

InChI Key

WLKHTIAFMSHJLG-LQPRUIHASA-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
Nocardia sp. No. C-15003 (N-1)	Bacteria	KNApSAcK

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	2.8	ALOGPS
logP	4.48	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.16 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	163.19 m³·mol⁻¹	ChemAxon
Polarizability	64.97 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Not Available

Showing NP-Card for Ansamitocin P 3' (NP0062087)

MOL for NP0062087 (Ansamitocin P 3')

3D MOL for NP0062087 (Ansamitocin P 3')

3D SDF for NP0062087 (Ansamitocin P 3')

3D-SDF for NP0062087 (Ansamitocin P 3')

PDB for NP0062087 (Ansamitocin P 3')

3D PDB for NP0062087 (Ansamitocin P 3')

SMILES for NP0062087 (Ansamitocin P 3')

INCHI for NP0062087 (Ansamitocin P 3')

Structure for NP0062087 (Ansamitocin P 3')

3D Structure for NP0062087 (Ansamitocin P 3')