NP-MRD: Showing NP-Card for {[(4z,6z,10z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),2,4,6,10,18,20-heptaen-9-yl]oxy}methanimidic acid (NP0231038)

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Record Information

Version

1.0

Created at

2022-09-06 11:42:31 UTC

Updated at

2022-09-06 11:42:31 UTC

NP-MRD ID

NP0231038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[(4z,6z,10z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),2,4,6,10,18,20-heptaen-9-yl]oxy}methanimidic acid

Description

Macbecin II belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. It was first documented in 2004 (PMID: 15534212). Based on a literature review a small amount of articles have been published on Macbecin II (PMID: 20331650) (PMID: 17457659).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062213422D          

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  3 38  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309062213422D          

 40 41  0  0  0  0            999 V2000
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    3.8690    4.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    4.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300    3.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083    3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500    3.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612    2.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1834    3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868    4.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140    1.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -0.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760   -1.0506    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
  4  5  1  0  0  0  0
  5  6  1  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
  7 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
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 15  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 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  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(C)C(OC)C2=CC(O)=CC(N=C(O)\C(C)=C/C=C\C(C)C(OC(O)=N)\C(C)=C/C(C)C1OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28,33-34H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9-,17-11-,18-12-

> <INCHI_KEY>
SVSFCSOFEPJFSF-CIELKHGCSA-N

> <FORMULA>
C30H44N2O8

> <MOLECULAR_WEIGHT>
560.688

> <EXACT_MASS>
560.309766385

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.20214323763804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(4Z,6Z,10Z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid

> <JCHEM_LOGP>
2.7725064809479036

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-0.5192922702094576

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.812946612492124

> <JCHEM_PKA_STRONGEST_BASIC>
15.791568368702434

> <JCHEM_POLAR_SURFACE_AREA>
154.04999999999998

> <JCHEM_REFRACTIVITY>
168.84450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[(4Z,6Z,10Z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       5.580  -2.965   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.883  -2.143   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.821  -0.604   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.294  -0.411   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.911   0.268   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.014  -0.984   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.824   1.358   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.569   0.466   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.169   1.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.150   2.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.689   2.677   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.515   3.976   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.054   3.910   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.803   5.342   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.265   5.408   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.438   4.109   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.101   4.175   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       3.071   7.100   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.248   8.093   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.462   9.417   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.683   8.651   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.370  10.158   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.222   8.712   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.697   8.270   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.949   7.373   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.842   6.118   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.227   6.792   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.279   4.641   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.808   4.829   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.409   6.247   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      12.482   7.477   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      14.937   6.435   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.213   3.103   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.720   2.784   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.651   1.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.653   0.496   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.647  -0.681   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.329  -0.290   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.887  -1.726   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.409  -1.961   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    3   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄N₂O₈

Average Mass

560.6880 Da

Monoisotopic Mass

560.30977 Da

IUPAC Name

{[(4Z,6Z,10Z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid

Traditional Name

{[(4Z,6Z,10Z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid

CAS Registry Number

Not Available

SMILES

COC1CC(C)C(OC)C2=CC(O)=CC(N=C(O)\C(C)=C/C=C\C(C)C(OC(O)=N)\C(C)=C/C(C)C1OC)=C2O

InChI Identifier

InChI=1S/C30H44N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28,33-34H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9-,17-11-,18-12-

InChI Key

SVSFCSOFEPJFSF-CIELKHGCSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Carbamic acid ester
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	2.77	ChemAxon
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	15.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	168.84 m³·mol⁻¹	ChemAxon
Polarizability	60.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

C00018273

Chemspider ID

19592245

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5778325

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kaiser C, Meurice N, Gonzales IM, Arora S, Beaudry C, Bisanz KM, Robeson AC, Petit J, Azorsa DO: Chemogenomic analysis identifies Macbecin II as a compound specific for SMAD4-negative colon cancer cells. Chem Biol Drug Des. 2010 Apr;75(4):360-8. doi: 10.1111/j.1747-0285.2010.00949.x. [PubMed:20331650 ]
Huang Y, Blower PE, Liu R, Dai Z, Pham AN, Moon H, Fang J, Sadee W: Chemogenomic analysis identifies geldanamycins as substrates and inhibitors of ABCB1. Pharm Res. 2007 Sep;24(9):1702-12. doi: 10.1007/s11095-007-9300-x. Epub 2007 Apr 25. [PubMed:17457659 ]
Bailey SN, Sabatini DM, Stockwell BR: Microarrays of small molecules embedded in biodegradable polymers for use in mammalian cell-based screens. Proc Natl Acad Sci U S A. 2004 Nov 16;101(46):16144-9. doi: 10.1073/pnas.0404425101. Epub 2004 Nov 8. [PubMed:15534212 ]
LOTUS database [Link]

Showing NP-Card for {[(4z,6z,10z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),2,4,6,10,18,20-heptaen-9-yl]oxy}methanimidic acid (NP0231038)

MOL for NP0231038 ({[(4z,6z,10z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),2,4,6,10,18,20-heptaen-9-yl]oxy}methanimidic acid)

3D MOL for NP0231038 ({[(4z,6z,10z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),2,4,6,10,18,20-heptaen-9-yl]oxy}methanimidic acid)

3D SDF for NP0231038 ({[(4z,6z,10z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),2,4,6,10,18,20-heptaen-9-yl]oxy}methanimidic acid)

3D-SDF for NP0231038 ({[(4z,6z,10z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),2,4,6,10,18,20-heptaen-9-yl]oxy}methanimidic acid)

PDB for NP0231038 ({[(4z,6z,10z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),2,4,6,10,18,20-heptaen-9-yl]oxy}methanimidic acid)

3D PDB for NP0231038 ({[(4z,6z,10z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),2,4,6,10,18,20-heptaen-9-yl]oxy}methanimidic acid)

SMILES for NP0231038 ({[(4z,6z,10z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),2,4,6,10,18,20-heptaen-9-yl]oxy}methanimidic acid)

INCHI for NP0231038 ({[(4z,6z,10z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),2,4,6,10,18,20-heptaen-9-yl]oxy}methanimidic acid)

Structure for NP0231038 ({[(4z,6z,10z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),2,4,6,10,18,20-heptaen-9-yl]oxy}methanimidic acid)

3D Structure for NP0231038 ({[(4z,6z,10z)-3,20,22-trihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),2,4,6,10,18,20-heptaen-9-yl]oxy}methanimidic acid)