NP-MRD: Showing NP-Card for n-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidic acid (NP0156446)

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Record Information

Version

2.0

Created at

2022-09-02 13:39:25 UTC

Updated at

2022-09-02 13:39:25 UTC

NP-MRD ID

NP0156446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidic acid

Description

N-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]Icosa-3,17-dien-16-yl}benzenecarboximidic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. n-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidic acid is found in Buxus natalensis. N-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]Icosa-3,17-dien-16-yl}benzenecarboximidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241502552D          

 39 44  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241502552D          

 39 44  0  0  0  0            999 V2000
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    0.6461   -0.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390    1.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    2.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    3.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    3.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    4.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    4.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    4.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -0.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581    0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001   -0.9201    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1C(O)CC2(C)C3CC(O)C4C5(C)COC4(CC3=CCC12C)C=CC5NC(=O)C1=CC=CC=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H46N2O4/c1-20(35(5)6)27-25(37)18-32(4)23-16-24(36)28-30(2)19-39-33(28,17-22(23)12-14-31(27,32)3)15-13-26(30)34-29(38)21-10-8-7-9-11-21/h7-13,15,20,23-28,36-37H,14,16-19H2,1-6H3,(H,34,38)

> <INCHI_KEY>
FBMFMDSVTBIJPB-UHFFFAOYSA-N

> <FORMULA>
C33H46N2O4

> <MOLECULAR_WEIGHT>
534.741

> <EXACT_MASS>
534.345757969

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.91448973043217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzamide

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
2.739534355333334

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.92117706427435

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.428373422845564

> <JCHEM_PKA_STRONGEST_BASIC>
9.76966543452911

> <JCHEM_POLAR_SURFACE_AREA>
82.02999999999999

> <JCHEM_REFRACTIVITY>
155.57379999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      11.062  -3.101   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.151  -1.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.863  -0.718   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.791   0.820   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.993   1.783   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.306   1.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.460  -0.061   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.628   1.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.938  -0.294   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.165   1.038   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.641   1.264   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.136   2.723   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.515   0.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.557   1.719   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.757   3.034   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.719   0.427   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.206  -1.034   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.633  -1.321   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.908  -2.186   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.378  -1.729   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.341  -2.931   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.863  -2.698   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.423  -1.263   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.506  -2.357   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.968  -0.764   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.163   0.764   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.090   1.869   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       3.619   3.315   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.632   4.496   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.115   4.232   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.162   5.942   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.174   7.124   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.704   8.570   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.221   8.834   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.209   7.653   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.679   6.207   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      12.526  -0.872   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.615   0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.814  -1.717   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   23                                             
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   16   27                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19   25                                             
CONECT   19   18   20                                                       
CONECT   20   19    9   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    3    7   24                                             
CONECT   24   23                                                            
CONECT   25   18   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   14   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37    2   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Value	Source
N-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0,.0,.0,]icosa-3,17-dien-16-yl}benzenecarboximidate	Generator
N-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidate	Generator

Chemical Formula

C₃₃H₄₆N₂O₄

Average Mass

534.7410 Da

Monoisotopic Mass

534.34576 Da

IUPAC Name

N-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzamide

Traditional Name

N-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzamide

CAS Registry Number

Not Available

SMILES

CC(C1C(O)CC2(C)C3CC(O)C4C5(C)COC4(CC3=CCC12C)C=CC5NC(=O)C1=CC=CC=C1)N(C)C

InChI Identifier

InChI=1S/C33H46N2O4/c1-20(35(5)6)27-25(37)18-32(4)23-16-24(36)28-30(2)19-39-33(28,17-22(23)12-14-31(27,32)3)15-13-26(30)34-29(38)21-10-8-7-9-11-21/h7-13,15,20,23-28,36-37H,14,16-19H2,1-6H3,(H,34,38)

InChI Key

FBMFMDSVTBIJPB-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
Buxus natalensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Pinguisane sesquiterpenoid
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tetrahydrofuran
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Ether
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Amine
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	3.82	ALOGPS
logP	2.74	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.43	ChemAxon
pKa (Strongest Basic)	9.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.03 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	155.57 m³·mol⁻¹	ChemAxon
Polarizability	61.91 Å³	ChemAxon
Number of Rings	6	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidic acid (NP0156446)

MOL for NP0156446 (n-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidic acid)

3D MOL for NP0156446 (n-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidic acid)

3D SDF for NP0156446 (n-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidic acid)

3D-SDF for NP0156446 (n-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidic acid)

PDB for NP0156446 (n-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidic acid)

3D PDB for NP0156446 (n-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidic acid)

SMILES for NP0156446 (n-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidic acid)

INCHI for NP0156446 (n-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidic acid)

Structure for NP0156446 (n-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidic acid)

3D Structure for NP0156446 (n-{7-[1-(dimethylamino)ethyl]-8,13-dihydroxy-6,10,15-trimethyl-19-oxapentacyclo[13.3.2.0¹,¹⁴.0³,¹¹.0⁶,¹⁰]icosa-3,17-dien-16-yl}benzenecarboximidic acid)