NP-MRD: Showing NP-Card for 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate (NP0326200)

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Record Information

Version

2.0

Created at

2022-09-12 07:33:09 UTC

Updated at

2022-09-12 07:33:10 UTC

NP-MRD ID

NP0326200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate

Description

Rhinacanthin L belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate is found in Rhinacanthus nasutus. Based on a literature review very few articles have been published on Rhinacanthin L.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122209332D          

 33 34  0  0  0  0            999 V2000
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   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   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
   -3.9849   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   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
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 32 33  2  0  0  0  0
M  END

     RDKit          3D

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   -6.0697   -0.2764   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129    0.1183   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6106   -0.7250   -2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122209332D          

 33 34  0  0  0  0            999 V2000
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   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0326200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(COC(=O)C(C)(O)C(O)CCC(C)(O)C=C)CC1=C(O)C2=CC=CC=C2C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O8/c1-6-24(4,31)12-11-18(26)25(5,32)22(30)33-14-23(2,3)13-17-19(27)15-9-7-8-10-16(15)20(28)21(17)29/h6-10,18,26-27,31-32H,1,11-14H2,2-5H3

> <INCHI_KEY>
WSELFFSWCDFWSR-UHFFFAOYSA-N

> <FORMULA>
C25H32O8

> <MOLECULAR_WEIGHT>
460.523

> <EXACT_MASS>
460.20971799

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.299276349403456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate

> <JCHEM_LOGP>
2.640813696333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.662570279583768

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.490706372746939

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928378041728066

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
122.96299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.233  -2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -12.773   0.564   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.438  -2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.898   0.564   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.564  -2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   21   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₈

Average Mass

460.5230 Da

Monoisotopic Mass

460.20972 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)(COC(=O)C(C)(O)C(O)CCC(C)(O)C=C)CC1=C(O)C2=CC=CC=C2C(=O)C1=O

InChI Identifier

InChI=1S/C25H32O8/c1-6-24(4,31)12-11-18(26)25(5,32)22(30)33-14-23(2,3)13-17-19(27)15-9-7-8-10-16(15)20(28)21(17)29/h6-10,18,26-27,31-32H,1,11-14H2,2-5H3

InChI Key

WSELFFSWCDFWSR-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
Rhinacanthus nasutus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
1-naphthol
Fatty alcohol
Aryl ketone
Quinone
Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Hydroxy acid
Monosaccharide
Vinylogous acid
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Cyclic ketone
Ketone
Secondary alcohol
Enol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

C00041102

Chemspider ID

8847005

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10671653

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate (NP0326200)

MOL for NP0326200 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate)

3D MOL for NP0326200 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate)

3D SDF for NP0326200 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate)

3D-SDF for NP0326200 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate)

PDB for NP0326200 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate)

3D PDB for NP0326200 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate)

SMILES for NP0326200 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate)

INCHI for NP0326200 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate)

Structure for NP0326200 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate)

3D Structure for NP0326200 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,3,6-trihydroxy-2,6-dimethyloct-7-enoate)