NP-MRD: Showing NP-Card for (3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid (NP0149379)

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Record Information

Version

2.0

Created at

2022-09-02 05:15:47 UTC

Updated at

2022-09-02 05:15:47 UTC

NP-MRD ID

NP0149379

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207152D          

 42 44  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022207152D          

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    0.4189   -0.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -2.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -4.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -3.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -5.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -5.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -4.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -3.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -4.8523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -4.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -2.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -4.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -3.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -3.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647   -2.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -4.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -6.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -6.5498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6485   -7.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -7.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -7.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -7.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -6.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -6.0097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 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
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 21 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 20  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0149379

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1[C@H]2CC(O)CC[C@H]2CC1C(O)=NC(CO)CCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C30H48N6O6/c1-2-3-4-7-27(40)35-24(15-19-8-11-22(38)12-9-19)29(42)36-25-17-23(39)13-10-20(25)16-26(36)28(41)34-21(18-37)6-5-14-33-30(31)32/h8-9,11-12,20-21,23-26,37-39H,2-7,10,13-18H2,1H3,(H,34,41)(H,35,40)(H4,31,32,33)/t20-,21?,23?,24-,25-,26?/m0/s1

> <INCHI_KEY>
KVEGLZCDCVSBQX-KYLFSUAXSA-N

> <FORMULA>
C30H48N6O6

> <MOLECULAR_WEIGHT>
588.75

> <EXACT_MASS>
588.36353329

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
63.453686320310744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,7aS)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2S)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboximidic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.15883760696234045

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.8285053891063505

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.839970416881864

> <JCHEM_PKA_STRONGEST_BASIC>
12.046301193009011

> <JCHEM_POLAR_SURFACE_AREA>
208.08

> <JCHEM_REFRACTIVITY>
169.6957

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,7aS)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2S)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.994 -13.993   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.250 -12.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.711 -12.615   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.966 -11.267   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.427 -11.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.683  -9.889   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.478  -8.570   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -2.143  -9.859   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.399  -8.511   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.194  -7.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.450  -5.844   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.246  -4.525   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.502  -3.177   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.038  -3.147   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.782  -1.799   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.834  -4.466   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.089  -5.814   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.141  -8.481   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.885  -7.133   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.937  -9.799   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.471  -9.931   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.479  -8.767   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.975  -7.311   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       4.991  -9.058   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.000  -7.894   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.495  -6.438   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.504  -5.274   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.512  -8.185   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.520  -7.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.032  -7.311   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      11.040  -6.147   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.553  -6.438   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      13.561  -5.274   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      13.057  -7.894   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.820 -11.431   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.502 -12.226   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.211 -13.738   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.245 -14.243   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.409 -13.234   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.864 -13.738   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.118 -11.722   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.337 -11.218   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    9   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   42                                                  
CONECT   21   20   22   35                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   21   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36   20                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈N₆O₆

Average Mass

588.7500 Da

Monoisotopic Mass

588.36353 Da

IUPAC Name

(3aS,7aS)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2S)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboximidic acid

Traditional Name

(3aS,7aS)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2S)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1[C@H]2CC(O)CC[C@H]2CC1C(O)=NC(CO)CCCNC(N)=N

InChI Identifier

InChI=1S/C30H48N6O6/c1-2-3-4-7-27(40)35-24(15-19-8-11-22(38)12-9-19)29(42)36-25-17-23(39)13-10-20(25)16-26(36)28(41)34-21(18-37)6-5-14-33-30(31)32/h8-9,11-12,20-21,23-26,37-39H,2-7,10,13-18H2,1H3,(H,34,41)(H,35,40)(H4,31,32,33)/t20-,21?,23?,24-,25-,26?/m0/s1

InChI Key

KVEGLZCDCVSBQX-KYLFSUAXSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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

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	0.87	ALOGPS
logP	0.16	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	12.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	208.08 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	169.7 m³·mol⁻¹	ChemAxon
Polarizability	63.45 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	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid (NP0149379)

MOL for NP0149379 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)

3D MOL for NP0149379 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)

3D SDF for NP0149379 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)

3D-SDF for NP0149379 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)

PDB for NP0149379 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)

3D PDB for NP0149379 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)

SMILES for NP0149379 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)

INCHI for NP0149379 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)

Structure for NP0149379 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)

3D Structure for NP0149379 ((3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid)