NP-MRD: Showing NP-Card for 4-hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate (NP0292436)

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Record Information

Version

2.0

Created at

2022-09-09 23:58:08 UTC

Updated at

2022-09-09 23:58:08 UTC

NP-MRD ID

NP0292436

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate

Description

4-Hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4-hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate is found in Meehania urticifolia. 4-Hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505432D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004251505432D          

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    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  2  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292436

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)N1CCCNC(=O)CC(NCCC(C1)OC(C)=O)C1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H45N3O9/c1-5-17(2)28(38)32-14-6-12-31-24(34)15-23(30-13-11-22(16-32)40-19(4)33)20-7-9-21(10-8-20)41-29-27(37)26(36)25(35)18(3)39-29/h7-10,17-18,22-23,25-27,29-30,35-37H,5-6,11-16H2,1-4H3,(H,31,34)

> <INCHI_KEY>
WHCQLNPOMUUSJW-UHFFFAOYSA-N

> <FORMULA>
C29H45N3O9

> <MOLECULAR_WEIGHT>
579.691

> <EXACT_MASS>
579.315580041

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.24853485792491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2-methylbutanoyl)-4-oxo-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridecan-11-yl acetate

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
-0.10881758266666994

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.236417989523375

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210371630058999

> <JCHEM_PKA_STRONGEST_BASIC>
6.512782187464466

> <JCHEM_POLAR_SURFACE_AREA>
166.89000000000001

> <JCHEM_REFRACTIVITY>
148.0292

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2-methylbutanoyl)-4-oxo-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridecan-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      15.430  12.679   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.005  12.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.797  10.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.015   9.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.372   9.987   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.154  10.930   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      12.164   8.462   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.670   8.782   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.440   7.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.410   6.304   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19    7                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   15   26   41                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   30   39                                                  
CONECT   39   38                                                            
CONECT   40   28   41                                                       
CONECT   41   40   25                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Value	Source
4-Hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetic acid	Generator

Chemical Formula

C₂₉H₄₅N₃O₉

Average Mass

579.6910 Da

Monoisotopic Mass

579.31558 Da

IUPAC Name

9-(2-methylbutanoyl)-4-oxo-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridecan-11-yl acetate

Traditional Name

9-(2-methylbutanoyl)-4-oxo-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridecan-11-yl acetate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)N1CCCNC(=O)CC(NCCC(C1)OC(C)=O)C1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C29H45N3O9/c1-5-17(2)28(38)32-14-6-12-31-24(34)15-23(30-13-11-22(16-32)40-19(4)33)20-7-9-21(10-8-20)41-29-27(37)26(36)25(35)18(3)39-29/h7-10,17-18,22-23,25-27,29-30,35-37H,5-6,11-16H2,1-4H3,(H,31,34)

InChI Key

WHCQLNPOMUUSJW-UHFFFAOYSA-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

Species Name	Source	Reference
Meehania urticifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Macrolactam
Hexose monosaccharide
O-glycosyl compound
Beta amino acid or derivatives
Phenoxy compound
Phenol ether
Aralkylamine
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Polyol
Alcohol
Amine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.15	ALOGPS
logP	-0.11	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	6.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.03 m³·mol⁻¹	ChemAxon
Polarizability	61.25 Å³	ChemAxon
Number of Rings	3	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75080039

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate (NP0292436)

MOL for NP0292436 (4-hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate)

3D MOL for NP0292436 (4-hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate)

3D SDF for NP0292436 (4-hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate)

3D-SDF for NP0292436 (4-hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate)

PDB for NP0292436 (4-hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate)

3D PDB for NP0292436 (4-hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate)

SMILES for NP0292436 (4-hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate)

INCHI for NP0292436 (4-hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate)

Structure for NP0292436 (4-hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate)

3D Structure for NP0292436 (4-hydroxy-9-(2-methylbutanoyl)-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-1,5,9-triazacyclotridec-4-en-11-yl acetate)