NP-MRD: Showing NP-Card for [10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid (NP0153449)

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Record Information

Version

2.0

Created at

2022-09-02 10:06:23 UTC

Updated at

2022-09-02 10:06:23 UTC

NP-MRD ID

NP0153449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid

Description

Baculiferin L belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. [10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid is found in Iotrochota baculifera. Baculiferin L is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191522262D          

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    2.0154   -2.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -2.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004191522262D          

 47 53  0  0  0  0            999 V2000
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    2.3842    1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    1.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -1.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -3.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -3.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -3.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525   -4.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -3.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -5.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -6.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517   -4.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -5.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -4.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 19 31  1  0  0  0  0
 24 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 40 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CN1C2=C(C3=CC=C(O)C(O)=C3)C(=O)C3=CC(O)=C(O)C=C3C2=C2C1=C(C1=CC=C(O)C(O)=C1)C(=O)C1=CC(O)=C(O)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C34H21NO12/c36-18-3-1-12(5-20(18)38)27-31-29(14-7-22(40)24(42)9-16(14)33(27)46)30-15-8-23(41)25(43)10-17(15)34(47)28(32(30)35(31)11-26(44)45)13-2-4-19(37)21(39)6-13/h1-10,36-43H,11H2,(H,44,45)

> <INCHI_KEY>
NBMZMDMAVHEATH-UHFFFAOYSA-N

> <FORMULA>
C34H21NO12

> <MOLECULAR_WEIGHT>
635.537

> <EXACT_MASS>
635.10637512

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
63.003659704870714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.361635205333333

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.329523327020451

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9274606202844176

> <JCHEM_PKA_STRONGEST_BASIC>
-6.323127340967603

> <JCHEM_POLAR_SURFACE_AREA>
236.51999999999995

> <JCHEM_REFRACTIVITY>
167.6025

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0       2.634  -8.632   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.812  -7.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.735  -7.699   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.156  -5.996   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.762  -4.401   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.283  -4.162   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.479  -5.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.917  -4.582   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.386  -5.265   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.160  -3.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.598  -2.510   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.841  -0.990   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.345  -0.447   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.645  -0.019   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.086   1.526   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.207  -0.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.964  -2.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.526  -2.641   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.154  -1.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.064  -3.028   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.577  -2.628   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.180  -1.140   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.269  -0.443   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.270  -0.052   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.873   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.963   2.524   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.521   4.060   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.451   2.124   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.444   3.387   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.848   0.636   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.757  -0.452   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.487  -3.716   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.000  -3.315   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.090  -4.403   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.693  -5.891   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.870  -6.975   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.206  -6.291   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.285  -7.888   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.884  -5.204   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.237  -6.653   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.798  -7.203   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.556  -8.724   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.752  -9.694   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.646 -11.314   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.190  -9.144   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.412 -10.193   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.432  -7.623   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17    6   19                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19    5   21                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   19   24                                                  
CONECT   32   21   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32                                                       
CONECT   40    7   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₁NO₁₂

Average Mass

635.5370 Da

Monoisotopic Mass

635.10638 Da

IUPAC Name

2-[10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid

Traditional Name

[10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN1C2=C(C3=CC=C(O)C(O)=C3)C(=O)C3=CC(O)=C(O)C=C3C2=C2C1=C(C1=CC=C(O)C(O)=C1)C(=O)C1=CC(O)=C(O)C=C21

InChI Identifier

InChI=1S/C34H21NO12/c36-18-3-1-12(5-20(18)38)27-31-29(14-7-22(40)24(42)9-16(14)33(27)46)30-15-8-23(41)25(43)10-17(15)34(47)28(32(30)35(31)11-26(44)45)13-2-4-19(37)21(39)6-13/h1-10,36-43H,11H2,(H,44,45)

InChI Key

NBMZMDMAVHEATH-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
Iotrochota baculifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
Carbazole
2-naphthol
Alpha-amino acid or derivatives
Indole or derivatives
Catechol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Substituted pyrrole
Heteroaromatic compound
Vinylogous amide
Pyrrole
Ketone
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
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	3.86	ALOGPS
logP	3.36	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	167.6 m³·mol⁻¹	ChemAxon
Polarizability	63 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

136199850

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid (NP0153449)

MOL for NP0153449 ([10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid)

3D MOL for NP0153449 ([10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid)

3D SDF for NP0153449 ([10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid)

3D-SDF for NP0153449 ([10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid)

PDB for NP0153449 ([10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid)

3D PDB for NP0153449 ([10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid)

SMILES for NP0153449 ([10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid)

INCHI for NP0153449 ([10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid)

Structure for NP0153449 ([10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid)

3D Structure for NP0153449 ([10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid)