NP-MRD: Showing NP-Card for {7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl benzoate (NP0251582)

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Record Information

Version

2.0

Created at

2022-09-07 14:48:48 UTC

Updated at

2022-09-07 14:48:49 UTC

NP-MRD ID

NP0251582

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl benzoate

Description

{7-Ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecan-12-yl}methyl benzoate belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. Based on a literature review very few articles have been published on {7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecan-12-yl}methyl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216482D          

 36 42  0  0  0  0            999 V2000
    5.6829    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5086   -2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072216482D          

 36 42  0  0  0  0            999 V2000
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    1.7161    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -0.0741    0.0000 O   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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 11 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 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
 29 34  1  0  0  0  0
 23 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251582

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(C)CCC(O)C34C2CC(C13)C12CCC(C(O)C41)C(O)(COC(=O)C1=CC=CC=C1)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO6/c1-3-30-14-26(2)11-10-20(31)29-19(26)13-18(23(29)30)27-12-9-17(21(32)22(27)29)28(35,25(27)34)15-36-24(33)16-7-5-4-6-8-16/h4-8,17-23,25,31-32,34-35H,3,9-15H2,1-2H3

> <INCHI_KEY>
FWZJUUDKKDGBNL-UHFFFAOYSA-N

> <FORMULA>
C29H39NO6

> <MOLECULAR_WEIGHT>
497.632

> <EXACT_MASS>
497.27773798

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.63360078546598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-12-yl}methyl benzoate

> <JCHEM_LOGP>
1.2091789420000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.048629316768611

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.68697795996583

> <JCHEM_PKA_STRONGEST_BASIC>
9.512661868336552

> <JCHEM_POLAR_SURFACE_AREA>
110.46000000000002

> <JCHEM_REFRACTIVITY>
132.70610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-12-yl}methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.608   3.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.798   2.619   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      10.528   1.263   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      12.092   1.115   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.483  -0.432   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.919   0.124   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.229  -1.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.501  -3.227   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.917  -3.232   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.283  -4.635   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.847  -2.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.778  -0.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.166  -0.077   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.307  -1.074   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.991  -1.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.060  -1.277   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.896  -0.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.125  -2.133   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.780  -3.675   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.357  -3.830   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.025  -5.218   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.234  -2.477   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.460  -2.822   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.647  -4.131   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.137  -2.033   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.159  -0.493   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.837   0.296   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.492  -0.455   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.859   1.836   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.536   2.625   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.559   4.165   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.903   4.915   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.226   4.126   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.203   2.586   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.254  -1.436   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.424  -0.138   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   15                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15   22                                             
CONECT   12   11    3   13                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    5   11                                                  
CONECT   16   13   17   22   35                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16   11                                                  
CONECT   23   19   24   25   35                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   23   16   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Value	Source
{7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2,.0,.0,.0,]nonadecan-12-yl}methyl benzoic acid	Generator

Chemical Formula

C₂₉H₃₉NO₆

Average Mass

497.6320 Da

Monoisotopic Mass

497.27774 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1CC2(C)CCC(O)C34C2CC(C13)C12CCC(C(O)C41)C(O)(COC(=O)C1=CC=CC=C1)C2O

InChI Identifier

InChI=1S/C29H39NO6/c1-3-30-14-26(2)11-10-20(31)29-19(26)13-18(23(29)30)27-12-9-17(21(32)22(27)29)28(35,25(27)34)15-36-24(33)16-7-5-4-6-8-16/h4-8,17-23,25,31-32,34-35H,3,9-15H2,1-2H3

InChI Key

FWZJUUDKKDGBNL-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Atisane diterpenoids

Alternative Parents

Substituents

Atisane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Monocyclic benzene moiety
Piperidine
Benzenoid
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Carboxylic acid ester
Polyol
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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

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

14356339

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl benzoate (NP0251582)

MOL for NP0251582 ({7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl benzoate)

3D MOL for NP0251582 ({7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl benzoate)

3D SDF for NP0251582 ({7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl benzoate)

3D-SDF for NP0251582 ({7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl benzoate)

PDB for NP0251582 ({7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl benzoate)

3D PDB for NP0251582 ({7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl benzoate)

SMILES for NP0251582 ({7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl benzoate)

INCHI for NP0251582 ({7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl benzoate)

Structure for NP0251582 ({7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl benzoate)

3D Structure for NP0251582 ({7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl benzoate)