NP-MRD: Showing NP-Card for 13-hydroxy-n-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide (NP0154272)

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Record Information

Version

2.0

Created at

2022-09-02 11:03:34 UTC

Updated at

2022-09-02 11:03:35 UTC

NP-MRD ID

NP0154272

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-hydroxy-n-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide

Description

13-Hydroxy-N-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 13-hydroxy-n-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide is found in Myxococcus stipitatus. Based on a literature review very few articles have been published on 13-hydroxy-N-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213032D          

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  Mrv1652309022213032D          

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   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 21 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
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154272

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)NC(=O)C(C)=CC=CC=CC(C)=CC(C)=CC(C)C(O)C(C)=CC(C)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H47NO3/c1-24(14-10-8-11-15-27(4)33(37)34-30(7)23-35)20-26(3)22-29(6)32(36)28(5)21-25(2)18-19-31-16-12-9-13-17-31/h8-17,20-22,25,29-30,32,35-36H,18-19,23H2,1-7H3,(H,34,37)

> <INCHI_KEY>
YWBONLGXUIGNRQ-UHFFFAOYSA-N

> <FORMULA>
C33H47NO3

> <MOLECULAR_WEIGHT>
505.743

> <EXACT_MASS>
505.355594377

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.486635485504706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-hydroxy-N-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
6.602329576333332

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.19280344183005

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.045352553091135

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12651810324270352

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
162.82669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-N-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide

> <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       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -22.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      13.337 -23.100   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.338 -22.330   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000 -24.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₇NO₃

Average Mass

505.7430 Da

Monoisotopic Mass

505.35559 Da

IUPAC Name

13-hydroxy-N-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide

Traditional Name

13-hydroxy-N-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide

CAS Registry Number

Not Available

SMILES

CC(CO)NC(=O)C(C)=CC=CC=CC(C)=CC(C)=CC(C)C(O)C(C)=CC(C)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C33H47NO3/c1-24(14-10-8-11-15-27(4)33(37)34-30(7)23-35)20-26(3)22-29(6)32(36)28(5)21-25(2)18-19-31-16-12-9-13-17-31/h8-17,20-22,25,29-30,32,35-36H,18-19,23H2,1-7H3,(H,34,37)

InChI Key

YWBONLGXUIGNRQ-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
Myxococcus stipitatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.27	ALOGPS
logP	6.6	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	15.05	ChemAxon
pKa (Strongest Basic)	-0.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	162.83 m³·mol⁻¹	ChemAxon
Polarizability	61.49 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

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

162915556

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-hydroxy-n-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide (NP0154272)

MOL for NP0154272 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide)

3D MOL for NP0154272 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide)

3D SDF for NP0154272 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide)

3D-SDF for NP0154272 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide)

PDB for NP0154272 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide)

3D PDB for NP0154272 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide)

SMILES for NP0154272 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide)

INCHI for NP0154272 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide)

Structure for NP0154272 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide)

3D Structure for NP0154272 (13-hydroxy-n-(1-hydroxypropan-2-yl)-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide)