NP-MRD: Showing NP-Card for Discarine X (NP0069837)

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Record Information

Version

2.0

Created at

2022-04-28 15:09:46 UTC

Updated at

2022-04-28 15:09:46 UTC

NP-MRD ID

NP0069837

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Discarine X

Description

Discarine X is found in Discaria longispina.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217092D          

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M  END

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  Mrv1652304282217092D          

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    5.3671    4.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211    3.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211    2.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201    2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8346    2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8346    3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201    4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656    5.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    5.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    6.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    6.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0119    6.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835    7.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    7.7842    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  2  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 28 35  2  0  0  0  0
 25 36  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  9 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0069837

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)N(C)C)[C@@H](OC2=CC=C(C=C2)\C=C/NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H43N5O4/c1-7-21(4)28-32(40)34-17-16-22-12-14-24(15-13-22)42-30(20(2)3)29(33(41)36-28)37-31(39)27(38(5)6)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,40)(H,36,41)(H,37,39)/b17-16-/t21-,27+,28+,29-,30+/m1/s1

> <INCHI_KEY>
ZNUMAFXIQXNMMH-OAHMTVPHSA-N

> <FORMULA>
C33H43N5O4

> <MOLECULAR_WEIGHT>
573.738

> <EXACT_MASS>
573.331504885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.27550546190169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3S,4R,7S,10E)-7-[(2R)-butan-2-yl]-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanamide

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.393644170333331

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.528574846846112

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.296014469598717

> <JCHEM_PKA_STRONGEST_BASIC>
7.476605003297853

> <JCHEM_POLAR_SURFACE_AREA>
115.55999999999999

> <JCHEM_REFRACTIVITY>
163.80310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,4R,7S,10E)-7-[(2R)-butan-2-yl]-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanamide

> <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      -0.854   8.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.088  10.094   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.036  11.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.641  12.687   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.807  13.788   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.408  14.006   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.902  13.379   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.348  14.926   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.909  12.138   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.254  10.622   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.122   9.034   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.267   7.974   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.958   7.880   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.554   7.180   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.974   7.110   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.616   7.993   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.734   9.077   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.450  10.587   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.640   5.491   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.683   4.192   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.560   4.151   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.154   6.734   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.788   6.895   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.588   5.486   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.368   8.634   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.019   8.888   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.493   7.429   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.957   6.953   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.957   5.413   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      10.493   4.937   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.587   6.183   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.291   4.643   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.625   5.413   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.625   6.953   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.291   7.723   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       7.216   9.998   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       5.452   9.986   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.637  11.815   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.549  12.800   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.355  12.439   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.796  13.205   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.739  14.530   0.000  0.00  0.00           C+0
CONECT    1    2   16                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   39                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15    1   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    3                                                       
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   13   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   28                                                       
CONECT   36   25   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39    9   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₃N₅O₄

Average Mass

573.7380 Da

Monoisotopic Mass

573.33150 Da

IUPAC Name

(2S)-N-[(3S,4R,7S,10E)-7-[(2R)-butan-2-yl]-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanamide

Traditional Name

(2S)-N-[(3S,4R,7S,10E)-7-[(2R)-butan-2-yl]-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanamide

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)N(C)C)[C@@H](OC2=CC=C(C=C2)\C=C/NC1=O)C(C)C

InChI Identifier

InChI=1S/C33H43N5O4/c1-7-21(4)28-32(40)34-17-16-22-12-14-24(15-13-22)42-30(20(2)3)29(33(41)36-28)37-31(39)27(38(5)6)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,40)(H,36,41)(H,37,39)/b17-16-/t21-,27+,28+,29-,30+/m1/s1

InChI Key

ZNUMAFXIQXNMMH-OAHMTVPHSA-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
Discaria longispina	Plant	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	4.2	ALOGPS
logP	4.39	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	7.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163.8 m³·mol⁻¹	ChemAxon
Polarizability	62.28 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 Discarine X (NP0069837)

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Structure for NP0069837 (Discarine X)

3D Structure for NP0069837 (Discarine X)