NP-MRD: Showing NP-Card for (6s)-2-[13-(2h-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one (NP0147715)

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Record Information

Version

2.0

Created at

2022-09-02 03:22:06 UTC

Updated at

2022-09-02 03:22:06 UTC

NP-MRD ID

NP0147715

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6s)-2-[13-(2h-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one

Description

(6s)-2-[13-(2h-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one is found in Peperomia heyneana.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022205222D          

 32 34  0  0  1  0            999 V2000
   -3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    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


  Mrv1652309022205222D          

 32 34  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0147715

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CCC(O)=C(C(=O)CCCCCCCCCCCCC2=CC=C3OCOC3=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O6/c27-20(25-21(28)14-15-22(29)26(25)30)12-10-8-6-4-2-1-3-5-7-9-11-19-13-16-23-24(17-19)32-18-31-23/h13,16-17,22,28-29H,1-12,14-15,18H2/t22-/m0/s1

> <INCHI_KEY>
GKABSABUHJGUFL-QFIPXVFZSA-N

> <FORMULA>
C26H36O6

> <MOLECULAR_WEIGHT>
444.568

> <EXACT_MASS>
444.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.77826827874577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-2-[13-(2H-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
6.052894688

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.788423271094974

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.799065972746283

> <JCHEM_PKA_STRONGEST_BASIC>
-3.525822294188518

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
123.60439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-2-[13-(2H-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one

> <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  O   UNK     0      -6.668 -17.710   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.801 -15.876   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.707 -14.630   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.801 -13.384   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.336 -17.710   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668 -13.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24    2   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₆

Average Mass

444.5680 Da

Monoisotopic Mass

444.25119 Da

IUPAC Name

(6S)-2-[13-(2H-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one

Traditional Name

(6S)-2-[13-(2H-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

O[C@H]1CCC(O)=C(C(=O)CCCCCCCCCCCCC2=CC=C3OCOC3=C2)C1=O

InChI Identifier

InChI=1S/C26H36O6/c27-20(25-21(28)14-15-22(29)26(25)30)12-10-8-6-4-2-1-3-5-7-9-11-19-13-16-23-24(17-19)32-18-31-23/h13,16-17,22,28-29H,1-12,14-15,18H2/t22-/m0/s1

InChI Key

GKABSABUHJGUFL-QFIPXVFZSA-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
Peperomia heyneana	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	5.05	ALOGPS
logP	6.05	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	123.6 m³·mol⁻¹	ChemAxon
Polarizability	51.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6s)-2-[13-(2h-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one (NP0147715)

MOL for NP0147715 ((6s)-2-[13-(2h-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one)

3D MOL for NP0147715 ((6s)-2-[13-(2h-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one)

3D SDF for NP0147715 ((6s)-2-[13-(2h-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one)

3D-SDF for NP0147715 ((6s)-2-[13-(2h-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one)

PDB for NP0147715 ((6s)-2-[13-(2h-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one)

3D PDB for NP0147715 ((6s)-2-[13-(2h-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one)

SMILES for NP0147715 ((6s)-2-[13-(2h-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one)

INCHI for NP0147715 ((6s)-2-[13-(2h-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one)

Structure for NP0147715 ((6s)-2-[13-(2h-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one)

3D Structure for NP0147715 ((6s)-2-[13-(2h-1,3-benzodioxol-5-yl)tridecanoyl]-3,6-dihydroxycyclohex-2-en-1-one)