NP-MRD: Showing NP-Card for 17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid (NP0236349)

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Record Information

Version

2.0

Created at

2022-09-06 19:13:35 UTC

Updated at

2022-09-06 19:13:35 UTC

NP-MRD ID

NP0236349

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid

Description

17-{[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]Tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. 17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid is found in Nauclea diderrichii. 17-{[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]Tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513132D          

 38 44  0  0  0  0            999 V2000
   -5.9959    0.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1822    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8439    0.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5056   -0.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -1.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6427   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004161513132D          

 38 44  0  0  0  0            999 V2000
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   -4.4222   -1.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114   -1.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605   -0.6703    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 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
 20 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 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
 20 28  1  0  0  0  0
 23 28  1  0  0  0  0
 15 29  1  0  0  0  0
  7 29  1  0  0  0  0
 11 29  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2OC=C(C3CC45OC(CN4CCC4=C5NC5=CC=CC=C45)C23)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N2O10/c29-9-17-19(30)20(31)21(32)25(36-17)37-24-18-13(14(10-35-24)23(33)34)7-26-22-12(5-6-28(26)8-16(18)38-26)11-3-1-2-4-15(11)27-22/h1-4,10,13,16-21,24-25,27,29-32H,5-9H2,(H,33,34)

> <INCHI_KEY>
HSPUKYMHISVQNU-UHFFFAOYSA-N

> <FORMULA>
C26H30N2O10

> <MOLECULAR_WEIGHT>
530.53

> <EXACT_MASS>
530.190045174

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.18643094750431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-1.2296108489869686

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.206886182189729

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1332586008309

> <JCHEM_PKA_STRONGEST_BASIC>
5.223865032213112

> <JCHEM_POLAR_SURFACE_AREA>
174.17

> <JCHEM_REFRACTIVITY>
127.91500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0     -11.192   1.380   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.673   1.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.694   0.445   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.175   0.698   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.196  -0.490   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.677  -0.236   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.698  -1.425   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.238  -2.867   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.258  -4.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.740  -3.802   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.200  -2.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.350  -1.967   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.857  -0.397   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.464  -0.048   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.709   0.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.724   1.744   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.861   1.257   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.243   1.988   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.565   1.176   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.549  -0.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.229  -1.168   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.576  -2.668   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.110  -2.802   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.038  -4.031   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.566  -3.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.167  -2.425   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.240  -1.196   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.712  -1.384   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.179  -1.171   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.760  -4.991   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.759  -4.737   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.300  -6.433   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.736  -1.932   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.757  -3.121   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.255  -2.186   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.795  -3.628   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.234  -0.998   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.753  -1.251   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17   21                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   13   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   20   23                                                  
CONECT   29   15    7   11                                                  
CONECT   30   10   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    5   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    3   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Value	Source
17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0,.0,.0,.0,]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate	Generator
17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate	Generator

Chemical Formula

C₂₆H₃₀N₂O₁₀

Average Mass

530.5300 Da

Monoisotopic Mass

530.19005 Da

IUPAC Name

17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid

Traditional Name

17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2OC=C(C3CC45OC(CN4CCC4=C5NC5=CC=CC=C45)C23)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H30N2O10/c29-9-17-19(30)20(31)21(32)25(36-17)37-24-18-13(14(10-35-24)23(33)34)7-26-22-12(5-6-28(26)8-16(18)38-26)11-3-1-2-4-15(11)27-22/h1-4,10,13,16-21,24-25,27,29-32H,5-9H2,(H,33,34)

InChI Key

HSPUKYMHISVQNU-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
Nauclea diderrichii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
3-alkylindole
Indole
Azepane
Monosaccharide
Oxane
Benzenoid
Pyrrole
Oxazolidine
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Oxacycle
Azacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-0.08	ALOGPS
logP	-1.2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	5.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	174.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	127.92 m³·mol⁻¹	ChemAxon
Polarizability	54.19 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

73226254

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid (NP0236349)

MOL for NP0236349 (17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid)

3D MOL for NP0236349 (17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid)

3D SDF for NP0236349 (17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid)

3D-SDF for NP0236349 (17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid)

PDB for NP0236349 (17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid)

3D PDB for NP0236349 (17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid)

SMILES for NP0236349 (17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid)

INCHI for NP0236349 (17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid)

Structure for NP0236349 (17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid)

3D Structure for NP0236349 (17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,23-dioxa-3,13-diazahexacyclo[13.7.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁶,²¹]tricosa-2(10),4,6,8,19-pentaene-20-carboxylic acid)