NP-MRD: Showing NP-Card for Pseudolarifuroic acid (NP0140727)

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Record Information

Version

2.0

Created at

2022-06-29 21:48:58 UTC

Updated at

2022-06-29 21:48:59 UTC

NP-MRD ID

NP0140727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudolarifuroic acid

Description

Pseudolarifuroic acid is also known as pseudolarifuroate. Based on a literature review very few articles have been published on Pseudolarifuroic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223482D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292223482D          

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 29 31  1  0  0  0  0
 24 32  1  6  0  0  0
 16 33  1  6  0  0  0
 15 34  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0140727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC1=CC(=CO1)C(O)=O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O4/c1-18(15-20-16-19(17-34-20)26(32)33)21-9-13-30(6)23-7-8-24-27(2,3)25(31)11-12-28(24,4)22(23)10-14-29(21,30)5/h7,16-18,21-22,24H,8-15H2,1-6H3,(H,32,33)/t18-,21-,22+,24+,28-,29-,30+/m1/s1

> <INCHI_KEY>
QTLKLLVRFGYMRM-WCQWHSLGSA-N

> <FORMULA>
C30H42O4

> <MOLECULAR_WEIGHT>
466.662

> <EXACT_MASS>
466.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.497265883547016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2R)-2-[(1R,2R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]propyl]furan-3-carboxylic acid

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
6.7944385060000005

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.91173349358032

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.312984904286702

> <JCHEM_PKA_STRONGEST_BASIC>
-3.018485249498355

> <JCHEM_POLAR_SURFACE_AREA>
67.50999999999999

> <JCHEM_REFRACTIVITY>
134.68349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R)-2-[(1R,2R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]propyl]furan-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.892  -2.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.415  -3.884   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.199  -4.829   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.925  -3.965   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.894  -4.312   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.263  -5.807   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      17.005  -3.245   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.332   3.252   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.028   3.743   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20   34                                             
CONECT   16   15   12   17   33                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   19   25   32                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   23   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24                                                            
CONECT   33   16                                                            
CONECT   34   15                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
Pseudolarifuroate	Generator

Chemical Formula

C₃₀H₄₂O₄

Average Mass

466.6620 Da

Monoisotopic Mass

466.30831 Da

IUPAC Name

5-[(2R)-2-[(1R,2R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]propyl]furan-3-carboxylic acid

Traditional Name

5-[(2R)-2-[(1R,2R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]propyl]furan-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC1=CC(=CO1)C(O)=O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C30H42O4/c1-18(15-20-16-19(17-34-20)26(32)33)21-9-13-30(6)23-7-8-24-27(2,3)25(31)11-12-28(24,4)22(23)10-14-29(21,30)5/h7,16-18,21-22,24H,8-15H2,1-6H3,(H,32,33)/t18-,21-,22+,24+,28-,29-,30+/m1/s1

InChI Key

QTLKLLVRFGYMRM-WCQWHSLGSA-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

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	6.74	ALOGPS
logP	6.79	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	134.68 m³·mol⁻¹	ChemAxon
Polarizability	54.5 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

58802164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14682641

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pseudolarifuroic acid (NP0140727)

MOL for NP0140727 (Pseudolarifuroic acid)

3D MOL for NP0140727 (Pseudolarifuroic acid)

3D SDF for NP0140727 (Pseudolarifuroic acid)

3D-SDF for NP0140727 (Pseudolarifuroic acid)

PDB for NP0140727 (Pseudolarifuroic acid)

3D PDB for NP0140727 (Pseudolarifuroic acid)

SMILES for NP0140727 (Pseudolarifuroic acid)

INCHI for NP0140727 (Pseudolarifuroic acid)

Structure for NP0140727 (Pseudolarifuroic acid)

3D Structure for NP0140727 (Pseudolarifuroic acid)