NP-MRD: Showing NP-Card for (1s,4r,7s,10s,13s,16s)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione (NP0297231)

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Record Information

Version

2.0

Created at

2022-09-10 07:22:25 UTC

Updated at

2022-09-10 07:22:26 UTC

NP-MRD ID

NP0297231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4r,7s,10s,13s,16s)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione

Description

CHEMBL438529 belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. (1s,4r,7s,10s,13s,16s)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione is found in Rubia cordifolia. Based on a literature review very few articles have been published on CHEMBL438529.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102209222D          

 57 61  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0297231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)N=C(O)[C@@H]3CC4=C(N)C=C(OC)C(OC5=CC=C(C[C@H](N(C)C(=O)[C@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H51N7O9/c1-22-36(49)44-23(2)39(52)46(4)31(17-25-9-13-28(55-7)14-10-25)37(50)45-24(3)40(53)48(6)33-18-26-11-15-29(16-12-26)57-35-20-27(30(42)21-34(35)56-8)19-32(38(51)43-22)47(5)41(33)54/h9-16,20-24,31-33H,17-19,42H2,1-8H3,(H,43,51)(H,44,49)(H,45,50)/t22-,23+,24+,31+,32+,33+/m1/s1

> <INCHI_KEY>
DLEMNCGZHSAECB-KAFNCUNNSA-N

> <FORMULA>
C41H51N7O9

> <MOLECULAR_WEIGHT>
785.899

> <EXACT_MASS>
785.37482625

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
80.19995523613593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,7S,10S,13S,16S)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione

> <JCHEM_LOGP>
1.3287381867420607

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.0217078963809585

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.40217944215716583

> <JCHEM_PKA_STRONGEST_BASIC>
5.360821560068571

> <JCHEM_POLAR_SURFACE_AREA>
212.40999999999997

> <JCHEM_REFRACTIVITY>
211.70620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,7S,10S,13S,16S)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.497 -10.187   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.962  -8.719   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.923  -7.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.387  -6.114   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.348  -4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.844  -5.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.805  -4.172   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.301  -4.504   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.843  -5.980   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.890  -7.109   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.330  -6.329   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.859  -7.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.899  -8.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.647  -8.142   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.122  -9.607   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.674  -6.977   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.194  -5.514   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.192  -7.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.832  -8.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.212  -9.551   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.676  -8.084   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.154  -7.624   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.320  -8.562   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.855 -10.033   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.455 -10.584   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.351  -7.370   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.858  -5.652   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.465  -4.964   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.083  -3.435   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.282  -2.497   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       9.011  -0.982   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      10.748  -2.966   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.969  -4.582   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.423  -5.087   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.588  -4.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.512  -3.119   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.985  -3.531   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.371  -2.083   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.362  -0.905   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       2.860  -1.730   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       2.413  -0.249   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.457   0.883   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.904   0.077   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.443   1.546   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      -0.152  -1.056   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -1.670  -0.731   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.138   0.736   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.715  -1.872   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.217  -1.532   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      -2.261  -3.354   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      -0.758  -3.689   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       3.881  -4.593   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       2.408  -4.144   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.211  -6.121   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.704  -6.499   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.380  -6.777   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.419  -7.914   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   56                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   50                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   54                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   29   37                                                       
CONECT   37   36   38   52                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    8   51                                                  
CONECT   51   50                                                            
CONECT   52   37   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   18   55                                                  
CONECT   55   54                                                            
CONECT   56    6   57                                                       
CONECT   57   56    3                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₁N₇O₉

Average Mass

785.8990 Da

Monoisotopic Mass

785.37483 Da

IUPAC Name

(1S,4R,7S,10S,13S,16S)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)N=C(O)[C@@H]3CC4=C(N)C=C(OC)C(OC5=CC=C(C[C@H](N(C)C(=O)[C@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1

InChI Identifier

InChI=1S/C41H51N7O9/c1-22-36(49)44-23(2)39(52)46(4)31(17-25-9-13-28(55-7)14-10-25)37(50)45-24(3)40(53)48(6)33-18-26-11-15-29(16-12-26)57-35-20-27(30(42)21-34(35)56-8)19-32(38(51)43-22)47(5)41(33)54/h9-16,20-24,31-33H,17-19,42H2,1-8H3,(H,43,51)(H,44,49)(H,45,50)/t22-,23+,24+,31+,32+,33+/m1/s1

InChI Key

DLEMNCGZHSAECB-KAFNCUNNSA-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
Rubia cordifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Oxyneolignan skeleton
Macrolactam
Diaryl ether
Alpha-amino acid or derivatives
Methoxyaniline
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Tertiary amine
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Ether
Oxacycle
Carboxylic acid derivative
Amine
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Primary amine
Organic oxide
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	1.33	ChemAxon
pKa (Strongest Acidic)	0.4	ChemAxon
pKa (Strongest Basic)	5.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	211.71 m³·mol⁻¹	ChemAxon
Polarizability	80.2 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	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

23322924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44455292

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4r,7s,10s,13s,16s)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione (NP0297231)

MOL for NP0297231 ((1s,4r,7s,10s,13s,16s)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D MOL for NP0297231 ((1s,4r,7s,10s,13s,16s)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D SDF for NP0297231 ((1s,4r,7s,10s,13s,16s)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D-SDF for NP0297231 ((1s,4r,7s,10s,13s,16s)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

PDB for NP0297231 ((1s,4r,7s,10s,13s,16s)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D PDB for NP0297231 ((1s,4r,7s,10s,13s,16s)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

SMILES for NP0297231 ((1s,4r,7s,10s,13s,16s)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

INCHI for NP0297231 ((1s,4r,7s,10s,13s,16s)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

Structure for NP0297231 ((1s,4r,7s,10s,13s,16s)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D Structure for NP0297231 ((1s,4r,7s,10s,13s,16s)-26-amino-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)