NP-MRD: Showing NP-Card for 1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1h-indol-3-ylmethyl)-6-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one (NP0280058)

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Record Information

Version

2.0

Created at

2022-09-09 05:39:41 UTC

Updated at

2022-09-09 05:39:41 UTC

NP-MRD ID

NP0280058

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1h-indol-3-ylmethyl)-6-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

Description

1,4,7,10,13,16-Hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1h-indol-3-ylmethyl)-6-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one is found in Aspergillus flavipes. 1,4,7,10,13,16-Hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171503192D          

 58 62  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004171503192D          

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M  END
> <DATABASE_ID>
NP0280058

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)CNC(=O)C(NC(=O)CNC1=O)C(O)C1=CC=C(O)C(CC=C(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H52N8O9/c1-22(2)11-12-24-16-25(13-14-31(24)50)37(54)36-40(57)45-19-32(51)46-29(17-26-18-42-28-9-6-5-8-27(26)28)41(58)49-15-7-10-30(49)38(55)43-20-33(52)47-35(23(3)4)39(56)44-21-34(53)48-36/h5-6,8-9,11,13-14,16,18,23,29-30,35-37,42,50,54H,7,10,12,15,17,19-21H2,1-4H3,(H,43,55)(H,44,56)(H,45,57)(H,46,51)(H,47,52)(H,48,53)

> <INCHI_KEY>
BNPYZZVTLFIGQT-UHFFFAOYSA-N

> <FORMULA>
C41H52N8O9

> <MOLECULAR_WEIGHT>
800.914

> <EXACT_MASS>
800.385725286

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
83.6341918202352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
-0.3843446503333359

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.519829737846612

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.26498093143396

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3974963825767137

> <JCHEM_POLAR_SURFACE_AREA>
251.15999999999997

> <JCHEM_REFRACTIVITY>
212.04050000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1H-indol-3-ylmethyl)-6-isopropyl-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -6.898  -0.559   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.834  -1.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.265  -3.150   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.337  -1.307   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.273  -2.420   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.921  -3.817   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.454  -3.955   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.034  -5.076   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.500  -4.938   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.811  -6.316   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.660  -7.601   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.726  -6.408   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.686  -7.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.128  -7.071   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.984  -5.961   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.574  -5.122   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.080  -5.443   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.986  -6.688   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.111  -4.298   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.617  -4.618   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.093  -6.083   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.188  -7.329   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.093  -8.575   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.558  -8.099   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.891  -8.869   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.225  -8.099   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.225  -6.559   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.891  -5.789   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.558  -6.559   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.635  -2.834   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       4.825  -1.855   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.266  -2.397   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.572  -0.336   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.130   0.205   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.107   1.745   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.429   2.535   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.762   2.495   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       0.440   1.705   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -0.778   2.647   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.571   4.173   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.203   2.063   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -2.410   0.537   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -3.906   0.172   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.970   1.285   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.739   4.034   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.394   4.784   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.061   4.824   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.038   6.364   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.360   7.154   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.705   6.404   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.027   7.194   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.728   4.864   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.073   4.114   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.396   4.904   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.741   4.154   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.063   4.944   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.764   2.614   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.406   4.074   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   21   24                                                  
CONECT   30   19   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    4   44                                                  
CONECT   44   43                                                            
CONECT   45   37   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   58                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   58                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   52   47                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₂N₈O₉

Average Mass

800.9140 Da

Monoisotopic Mass

800.38573 Da

IUPAC Name

12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

Traditional Name

12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1H-indol-3-ylmethyl)-6-isopropyl-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)CNC(=O)C(NC(=O)CNC1=O)C(O)C1=CC=C(O)C(CC=C(C)C)=C1

InChI Identifier

InChI=1S/C41H52N8O9/c1-22(2)11-12-24-16-25(13-14-31(24)50)37(54)36-40(57)45-19-32(51)46-29(17-26-18-42-28-9-6-5-8-27(26)28)41(58)49-15-7-10-30(49)38(55)43-20-33(52)47-35(23(3)4)39(56)44-21-34(53)48-36/h5-6,8-9,11,13-14,16,18,23,29-30,35-37,42,50,54H,7,10,12,15,17,19-21H2,1-4H3,(H,43,55)(H,44,56)(H,45,57)(H,46,51)(H,47,52)(H,48,53)

InChI Key

BNPYZZVTLFIGQT-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
Aspergillus flavipes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Aromatic alcohol
Organic oxygen 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	1.79	ALOGPS
logP	-0.38	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	251.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	212.04 m³·mol⁻¹	ChemAxon
Polarizability	83.63 Å³	ChemAxon
Number of Rings	5	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

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

21587923

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1h-indol-3-ylmethyl)-6-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one (NP0280058)

MOL for NP0280058 (1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1h-indol-3-ylmethyl)-6-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D MOL for NP0280058 (1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1h-indol-3-ylmethyl)-6-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D SDF for NP0280058 (1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1h-indol-3-ylmethyl)-6-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D-SDF for NP0280058 (1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1h-indol-3-ylmethyl)-6-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

PDB for NP0280058 (1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1h-indol-3-ylmethyl)-6-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D PDB for NP0280058 (1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1h-indol-3-ylmethyl)-6-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

SMILES for NP0280058 (1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1h-indol-3-ylmethyl)-6-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

INCHI for NP0280058 (1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1h-indol-3-ylmethyl)-6-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

Structure for NP0280058 (1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1h-indol-3-ylmethyl)-6-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D Structure for NP0280058 (1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1h-indol-3-ylmethyl)-6-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)