NP-MRD: Showing NP-Card for Polyalthic acid (NP0065206)

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Record Information

Version

2.0

Created at

2022-04-28 09:27:31 UTC

Updated at

2022-04-28 09:27:32 UTC

NP-MRD ID

NP0065206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyalthic acid

Description

Polyalthic acid, also known as polyalthate, belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Polyalthic acid is found in Asanthus solidaginifolius, Brickellia lemmonii, Copaifera duckei, Copaifera paupera, Acanthostyles buniifolius, Gutierrezia sarothrae, Polyalthia fragrans, Potamogeton lucens and Ricinocarpus stylosus. Polyalthic acid was first documented in 2020 (PMID: 32431465). Based on a literature review a small amount of articles have been published on Polyalthic acid (PMID: 34510530) (PMID: 34069033) (PMID: 32035325) (PMID: 31918399).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.1319    2.4926   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    1.4674   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.6584   -1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.3541   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    0.0111   -0.3201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0001   -0.5587    0.3950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1902   -0.1349    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -0.1600   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449   -0.9715   -1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209    1.1285   -0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -2.0626    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -2.5455    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -1.5623    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -0.1914    0.4684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3429    0.8106    1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    0.0537   -0.5724 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9749   -0.0766   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    0.1159   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780    0.0039   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.1945   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881   -0.8503    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719    0.4257    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749    0.9816   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.4908   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    2.5000   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    2.6657   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    0.8642   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    1.2839   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    2.1813   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -0.6659   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -0.6977    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    0.9296    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -0.3834    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915    1.3707   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -2.3516   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127   -2.4914    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.0806   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -3.3612    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -2.0103    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -1.5873    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    0.3674    2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    1.4884    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    1.5149    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -0.6458   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -1.0148    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315    0.7292    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   -0.6711   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    1.0638   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -2.1558   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -1.5535    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349    2.0254    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  1
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  6  1  0
  6  7  1  1
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 23  2  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
  6  8  1  0
  8 10  1  0
  8  9  2  0
  5 14  1  0
 20 19  1  0
 16 14  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 13 39  1  0
 13 40  1  0
 12 37  1  0
 12 38  1  0
 11 35  1  0
 11 36  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  5 30  1  6
  4 28  1  0
  4 29  1  0
  3 26  1  0
  3 27  1  0
  1 24  1  0
  1 25  1  0
 16 44  1  6
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 23 51  1  0
 21 50  1  0
 20 49  1  0
 10 34  1  0
M  END


  Mrv1652304282211272D          

 23 25  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -3.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -2.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  6  0  0  0
  7 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
  5 19  1  6  0  0  0
  3 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 23  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0065206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CCC[C@@](C)([C@H]1CCC(=C)[C@H]2CCC1=COC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17+,19+,20+/m1/s1

> <INCHI_KEY>
ZQHJXKYYELWEOK-UMGGQSCQSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.2224621916654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.13524675

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.958394700837375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7841914975145245

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
90.00409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.755   4.755   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.231   6.220   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.771   6.220   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.247   4.755   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.723  -4.440   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.093  -5.746   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.262  -4.493   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.723  -4.440   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20   23                                             
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7   19                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    4                                                       
CONECT   12    7   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19    5                                                            
CONECT   20    3   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    3                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
Polyalthate	Generator

Chemical Formula

C₂₀H₂₈O₃

Average Mass

316.4410 Da

Monoisotopic Mass

316.20384 Da

IUPAC Name

(1S,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

Traditional Name

(1S,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@]12CCC[C@@](C)([C@H]1CCC(=C)[C@H]2CCC1=COC=C1)C(O)=O

InChI Identifier

InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17+,19+,20+/m1/s1

InChI Key

ZQHJXKYYELWEOK-UMGGQSCQSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Asanthus solidaginifolius	LOTUS Database	35616633
Brickellia lemmonii	LOTUS Database	35616633
Copaifera duckei	LOTUS Database	35616633
Copaifera paupera	LOTUS Database	35616633
Eupatorium buniifolium	LOTUS Database	35616633
Gutierrezia sarothrae	LOTUS Database	35616633
Polyalthia fragrans	Plant	KNApSAcK
Potamogeton lucens	LOTUS Database	35616633
Ricinocarpus stylosus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.7	ALOGPS
logP	5.14	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90 m³·mol⁻¹	ChemAxon
Polarizability	36.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

C00022320

Chemspider ID

58924923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12309027

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kovatch PY, Ferreira AE, Ghizonni GML, Ambrosio SR, Crotti AEM, Heleno VCG: Detailed (1) H and (13) C NMR structural assignment of ent-polyalthic acid, a biologically active labdane diterpene. Magn Reson Chem. 2022 Feb;60(2):255-260. doi: 10.1002/mrc.5217. Epub 2021 Sep 20. [PubMed:34510530 ]
Rodriguez-Silverio J, Sanchez-Mendoza ME, Rocha-Gonzalez HI, Reyes-Garcia JG, Flores-Murrieta FJ, Lopez-Lorenzo Y, Quinonez-Bastidas GN, Arrieta J: Evaluation of the Antinociceptive, Antiallodynic, Antihyperalgesic and Anti-Inflammatory Effect of Polyalthic Acid. Molecules. 2021 May 14;26(10). pii: molecules26102921. doi: 10.3390/molecules26102921. [PubMed:34069033 ]
Cicek SS, Wenzel-Storjohann A, Girreser U, Tasdemir D: Biological Activities of Two Major Copaiba Diterpenoids and Their Semi-synthetic Derivatives. Rev Bras Farmacogn. 2020;30(1):18-27. doi: 10.1007/s43450-020-00002-y. Epub 2020 Feb 21. [PubMed:32431465 ]
Tang T, Li CH, Li DS, Jing SX, Hua J, Luo SH, Liu Y, Li SH: Peltate glandular trichomes of Colquhounia vestita harbor diterpenoid acids that contribute to plant adaptation to UV radiation and cold stresses. Phytochemistry. 2020 Apr;172:112285. doi: 10.1016/j.phytochem.2020.112285. Epub 2020 Feb 5. [PubMed:32035325 ]
Pontes de Sousa I, Ferreira AG, Miller Crotti AE, Alves Dos Santos R, Kiermaier J, Kraus B, Heilmann J, Jacometti Cardoso Furtado NA: New antifungal ent-labdane diterpenes against Candida glabrata produced by microbial transformation of ent-polyalthic acid. Bioorg Chem. 2020 Jan;95:103560. doi: 10.1016/j.bioorg.2019.103560. Epub 2019 Dec 28. [PubMed:31918399 ]

Showing NP-Card for Polyalthic acid (NP0065206)

MOL for NP0065206 (Polyalthic acid)

3D MOL for NP0065206 (Polyalthic acid)

3D SDF for NP0065206 (Polyalthic acid)

3D-SDF for NP0065206 (Polyalthic acid)

PDB for NP0065206 (Polyalthic acid)

3D PDB for NP0065206 (Polyalthic acid)

SMILES for NP0065206 (Polyalthic acid)

INCHI for NP0065206 (Polyalthic acid)

Structure for NP0065206 (Polyalthic acid)

3D Structure for NP0065206 (Polyalthic acid)