NP-MRD: Showing NP-Card for methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate (NP0169565)

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Record Information

Version

2.0

Created at

2022-09-03 05:33:07 UTC

Updated at

2022-09-03 05:33:07 UTC

NP-MRD ID

NP0169565

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate

Description

CHEMBL491612 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate is found in Sargassum siliquastrum. Based on a literature review very few articles have been published on CHEMBL491612.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207332D          

 35 35  0  0  1  0            999 V2000
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   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


  Mrv1652309032207332D          

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 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0169565

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1=CC(O)=CC=C1OC(C)(CC\C=C(/C)CC\C=C(\C)[C@H](O)C(=O)C=C(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12-15,17-18,28,30,33H,1,9-11,16,19H2,2-7H3/b21-12+,22-13-/t28-,29?/m0/s1

> <INCHI_KEY>
WLJSTXIKNUMBDH-UJWCMJMKSA-N

> <FORMULA>
C29H40O6

> <MOLECULAR_WEIGHT>
484.633

> <EXACT_MASS>
484.282489008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.589863573336345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(5-hydroxy-2-{[(6E,10Z,12S)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
6.246518605666666

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.837574196401249

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.80443150981538

> <JCHEM_PKA_STRONGEST_BASIC>
-3.742578250308779

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
142.0856

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5-hydroxy-2-{[(6E,10Z,12S)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate

> <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       4.977   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.437   3.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003  10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   23                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    3   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₆

Average Mass

484.6330 Da

Monoisotopic Mass

484.28249 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)CC1=CC(O)=CC=C1OC(C)(CC\C=C(/C)CC\C=C(\C)[C@H](O)C(=O)C=C(C)C)C=C

InChI Identifier

InChI=1S/C29H40O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12-15,17-18,28,30,33H,1,9-11,16,19H2,2-7H3/b21-12+,22-13-/t28-,29?/m0/s1

InChI Key

WLJSTXIKNUMBDH-UJWCMJMKSA-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
Sargassum siliquastrum	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
4-alkoxyphenol
Fatty alcohol
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Acyloin
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha-hydroxy ketone
Enone
Alpha,beta-unsaturated ketone
Methyl ester
Acryloyl-group
Carboxylic acid ester
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
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

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

24705650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25136074

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate (NP0169565)

MOL for NP0169565 (methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate)

3D MOL for NP0169565 (methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate)

3D SDF for NP0169565 (methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate)

3D-SDF for NP0169565 (methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate)

PDB for NP0169565 (methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate)

3D PDB for NP0169565 (methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate)

SMILES for NP0169565 (methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate)

INCHI for NP0169565 (methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate)

Structure for NP0169565 (methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate)

3D Structure for NP0169565 (methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate)