NP-MRD: Showing NP-Card for Antibiotic T 2636A (NP0062250)

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Record Information

Version

2.0

Created at

2022-04-28 06:55:14 UTC

Updated at

2022-04-28 06:55:14 UTC

NP-MRD ID

NP0062250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic T 2636A

Description

Antibiotic T 2636A is found in Streptomyces griseofuscus nov. sp.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208552D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282208552D          

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M  END
> <DATABASE_ID>
NP0062250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@H]2C[C@H](OC(C)=O)\C=C/C(/C)=C\C[C@H](O)\C=C/C(/C)=C\[C@H](NC(=O)C(C)=O)[C@](C)(C(=O)O2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8-,12-9-,15-7-,16-13-/t17-,20+,21-,22-,23+,27+/m1/s1

> <INCHI_KEY>
LSNBAGMWJRMBEO-OBZFCJRASA-N

> <FORMULA>
C27H35NO8

> <MOLECULAR_WEIGHT>
501.576

> <EXACT_MASS>
501.236267091

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.63155673038898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3E,5E,7S,9E,11E,13S,15R,19R)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.5178151490000014

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.110467364749937

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.966693390014658

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5860457524928822

> <JCHEM_POLAR_SURFACE_AREA>
136.07

> <JCHEM_REFRACTIVITY>
135.22699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3E,5E,7S,9E,11E,13S,15R,19R)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate

> <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       4.198  -3.457   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.449  -4.355   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.392  -1.942   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.234  -0.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.176   0.425   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.398   1.444   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.024   1.732   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.587   1.277   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.847   0.198   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.543  -1.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.695  -2.727   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.279  -4.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.352  -5.463   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.042  -6.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.526  -6.596   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.978  -6.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.615  -5.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.787  -4.144   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.591  -3.130   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.147  -3.665   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.831  -1.622   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.313  -3.696   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.532  -6.659   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.938  -8.144   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.855  -9.239   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.428  -8.535   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.834 -10.020   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.511  -7.440   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.555  -8.136   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.661  -4.899   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.060   1.148   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.749   2.840   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.634   4.100   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.985   5.497   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.168   3.965   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.832  -1.397   0.000  0.00  0.00           C+0
CONECT    1    2    3   18                                                  
CONECT    2    1                                                            
CONECT    3    1    4   36                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17    1   19   22                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    4                                                       
CONECT   22   18                                                            
CONECT   23   17   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   15                                                            
CONECT   30   12                                                            
CONECT   31    9                                                            
CONECT   32    6   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    3                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₅NO₈

Average Mass

501.5760 Da

Monoisotopic Mass

501.23627 Da

IUPAC Name

(1S,2S,3E,5E,7S,9E,11E,13S,15R,19R)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate

Traditional Name

(1S,2S,3E,5E,7S,9E,11E,13S,15R,19R)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H]2C[C@H](OC(C)=O)\C=C/C(/C)=C\C[C@H](O)\C=C/C(/C)=C\[C@H](NC(=O)C(C)=O)[C@](C)(C(=O)O2)C1=O

InChI Identifier

InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8-,12-9-,15-7-,16-13-/t17-,20+,21-,22-,23+,27+/m1/s1

InChI Key

LSNBAGMWJRMBEO-OBZFCJRASA-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
Streptomyces griseofuscus nov. sp.	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	2.04	ALOGPS
logP	2.52	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.97	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	135.23 m³·mol⁻¹	ChemAxon
Polarizability	52.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic T 2636A (NP0062250)

MOL for NP0062250 (Antibiotic T 2636A)

3D MOL for NP0062250 (Antibiotic T 2636A)

3D SDF for NP0062250 (Antibiotic T 2636A)

3D-SDF for NP0062250 (Antibiotic T 2636A)

PDB for NP0062250 (Antibiotic T 2636A)

3D PDB for NP0062250 (Antibiotic T 2636A)

SMILES for NP0062250 (Antibiotic T 2636A)

INCHI for NP0062250 (Antibiotic T 2636A)

Structure for NP0062250 (Antibiotic T 2636A)

3D Structure for NP0062250 (Antibiotic T 2636A)