NP-MRD: Showing NP-Card for n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid (NP0158298)

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Record Information

Version

2.0

Created at

2022-09-02 15:51:44 UTC

Updated at

2022-09-02 15:51:44 UTC

NP-MRD ID

NP0158298

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid

Description

Tubacetine belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid is found in Haplophyllum tuberculatum. n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid was first documented in 2019 (PMID: 31365785). Based on a literature review very few articles have been published on Tubacetine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022217512D          

 37 39  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022217512D          

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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  2  0  0  0  0
 14 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0158298

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H](CC[C@]1(C)O[C@@H]1COC1=CC=C(CCN=C(O)C2=CC=CC=C2)C=C1)C(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H37NO7/c1-20(31)35-25(28(3,4)36-21(2)32)15-17-29(5)26(37-29)19-34-24-13-11-22(12-14-24)16-18-30-27(33)23-9-7-6-8-10-23/h6-14,25-26H,15-19H2,1-5H3,(H,30,33)/t25-,26+,29-/m0/s1

> <INCHI_KEY>
NOVLFFMRABKFQF-HFASVGIHSA-N

> <FORMULA>
C29H37NO7

> <MOLECULAR_WEIGHT>
511.615

> <EXACT_MASS>
511.257002535

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.539887681656424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(4-{[(2R,3S)-3-[(3S)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.740527685999999

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.343081827777086

> <JCHEM_PKA_STRONGEST_BASIC>
4.829916358299044

> <JCHEM_POLAR_SURFACE_AREA>
106.95000000000002

> <JCHEM_REFRACTIVITY>
138.56350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(4-{[(2R,3S)-3-[(3S)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.004 -22.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.840 -21.260   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.385 -21.764   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.131 -19.748   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.586 -19.244   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.877 -17.732   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.713 -16.723   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.004 -15.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.544 -15.235   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.565 -14.662   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.760 -13.691   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.309 -12.252   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.338 -11.057   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.887  -9.618   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.916  -8.423   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.465  -6.984   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.986  -6.741   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.535  -5.302   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.055  -5.058   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.605  -3.619   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.125  -3.376   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.097  -4.571   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.674  -1.937   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.703  -0.742   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.252   0.697   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.773   0.941   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.744  -0.254   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.195  -1.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.957  -7.936   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.408  -9.374   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.750 -20.252   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.742 -21.416   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.758 -19.088   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.914 -21.260   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.623 -22.772   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.787 -23.781   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.168 -23.276   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    8   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   17   30                                                       
CONECT   30   29   14                                                       
CONECT   31    5   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₇NO₇

Average Mass

511.6150 Da

Monoisotopic Mass

511.25700 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H](CC[C@]1(C)O[C@@H]1COC1=CC=C(CCN=C(O)C2=CC=CC=C2)C=C1)C(C)(C)OC(C)=O

InChI Identifier

InChI=1S/C29H37NO7/c1-20(31)35-25(28(3,4)36-21(2)32)15-17-29(5)26(37-29)19-34-24-13-11-22(12-14-24)16-18-30-27(33)23-9-7-6-8-10-23/h6-14,25-26H,15-19H2,1-5H3,(H,30,33)/t25-,26+,29-/m0/s1

InChI Key

NOVLFFMRABKFQF-HFASVGIHSA-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
Haplophyllum tuberculatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Dicarboxylic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Oxirane
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00037965

Chemspider ID

24698395

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44584601

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Karahisar E, Tugay O, Orhan IE, Sezer Senol Deniz F, Vlad Luca S, Skalicka-Wozniak K, Sahin M: Metabolite Profiling by Hyphenated Liquid Chromatographic Mass Spectrometric Technique (HPLC-DAD-ESI-Q-TOF-MS/MS) and Neurobiological Potential of Haplophyllum sahinii and H. vulcanicum Extracts. Chem Biodivers. 2019 Sep;16(9):e1900333. doi: 10.1002/cbdv.201900333. Epub 2019 Aug 8. [PubMed:31365785 ]
LOTUS database [Link]

Showing NP-Card for n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid (NP0158298)

MOL for NP0158298 (n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid)

3D MOL for NP0158298 (n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid)

3D SDF for NP0158298 (n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid)

3D-SDF for NP0158298 (n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid)

PDB for NP0158298 (n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid)

3D PDB for NP0158298 (n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid)

SMILES for NP0158298 (n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid)

INCHI for NP0158298 (n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid)

Structure for NP0158298 (n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid)

3D Structure for NP0158298 (n-[2-(4-{[(2r,3s)-3-[(3s)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]benzenecarboximidic acid)