NP-MRD: Showing NP-Card for (6e)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione (NP0163726)

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Record Information

Version

2.0

Created at

2022-09-02 22:26:45 UTC

Updated at

2022-09-02 22:26:45 UTC

NP-MRD ID

NP0163726

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6e)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione

Description

(6E)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Based on a literature review very few articles have been published on (6E)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200262D          

 40 40  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309032200262D          

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    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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  2  0  0  0  0
 10 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
 15 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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
 34 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40  2  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0163726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCC1OC(=O)CN(C)C(=O)\C=C\C(=C)N=C(O)CN=C(O)C(C)(O)C(=O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H49N3O7/c1-21(2)15-13-11-9-7-8-10-12-14-16-24-23(4)28(37)30(5,39)29(38)31-19-25(34)32-22(3)17-18-26(35)33(6)20-27(36)40-24/h17-18,21,23-24,39H,3,7-16,19-20H2,1-2,4-6H3,(H,31,38)(H,32,34)/b18-17+

> <INCHI_KEY>
YHMLVTRWZBFDAT-ISLYRVAYSA-N

> <FORMULA>
C30H49N3O7

> <MOLECULAR_WEIGHT>
563.736

> <EXACT_MASS>
563.35705093

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.25698185174261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
0.17199609236537725

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-4.116651147701874

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.320764028044149

> <JCHEM_PKA_STRONGEST_BASIC>
14.115356786617445

> <JCHEM_POLAR_SURFACE_AREA>
149.08999999999997

> <JCHEM_REFRACTIVITY>
155.08270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.016   7.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.755   7.835   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.231   9.300   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.771   9.300   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.676  10.546   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       5.247   7.835   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.029   6.892   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.325  -1.180   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.345  -1.180   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   13   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    2                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₉N₃O₇

Average Mass

563.7360 Da

Monoisotopic Mass

563.35705 Da

IUPAC Name

(6E)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione

Traditional Name

(6E)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCC1OC(=O)CN(C)C(=O)\C=C\C(=C)N=C(O)CN=C(O)C(C)(O)C(=O)C1C

InChI Identifier

InChI=1S/C30H49N3O7/c1-21(2)15-13-11-9-7-8-10-12-14-16-24-23(4)28(37)30(5,39)29(38)31-19-25(34)32-22(3)17-18-26(35)33(6)20-27(36)40-24/h17-18,21,23-24,39H,3,7-16,19-20H2,1-2,4-6H3,(H,31,38)(H,32,34)/b18-17+

InChI Key

YHMLVTRWZBFDAT-ISLYRVAYSA-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 macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Acyloin
Tertiary alcohol
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Lactone
Secondary carboxylic acid amide
Cyclic ketone
Oxacycle
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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
logP	4.46	ALOGPS
logP	0.17	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	-8.3	ChemAxon
pKa (Strongest Basic)	14.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	149.09 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	155.08 m³·mol⁻¹	ChemAxon
Polarizability	64.26 Å³	ChemAxon
Number of Rings	1	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

8135183

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9959574

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6e)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione (NP0163726)

MOL for NP0163726 ((6e)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione)

3D MOL for NP0163726 ((6e)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione)

3D SDF for NP0163726 ((6e)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione)

3D-SDF for NP0163726 ((6e)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione)

PDB for NP0163726 ((6e)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione)

3D PDB for NP0163726 ((6e)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione)

SMILES for NP0163726 ((6e)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione)

INCHI for NP0163726 ((6e)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione)

Structure for NP0163726 ((6e)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione)

3D Structure for NP0163726 ((6e)-10,13,14-trihydroxy-4,14,16-trimethyl-17-(11-methyldodecyl)-8-methylidene-1-oxa-4,9,12-triazacycloheptadeca-6,9,12-triene-2,5,15-trione)