NP-MRD: Showing NP-Card for 6alpha-Hydroxygrindelic acid (NP0065166)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-04-28 09:25:37 UTC

Updated at

2022-04-28 09:25:37 UTC

NP-MRD ID

NP0065166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6alpha-Hydroxygrindelic acid

Description

6Beta-Hydroxygrindelic acid, also known as 6b-hydroxygrindelate, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 6alpha-Hydroxygrindelic acid is found in Grindelia camporum , Grindelia hirsutula, Grindelia paludosa and Grindelia stricta. It was first documented in 2022 (PMID: 35487672). Based on a literature review a significant number of articles have been published on 6beta-Hydroxygrindelic acid (PMID: 35487668) (PMID: 35487667) (PMID: 35487664) (PMID: 35487659).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.4044   -2.4915   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -1.8282   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -2.4909   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -1.8289    0.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4409   -1.7679    1.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863   -0.4364   -0.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1884    0.2240    0.1598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2089   -0.6728   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239    0.4433    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    1.5222   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    1.5936   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    1.4727   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507    0.3542    0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6812    1.0607    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -0.4709    0.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3675   -0.6755    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -0.4103    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    0.3861   -0.3385 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8800    1.8757   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443   -0.0067   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    0.3717   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -0.3296    0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997    1.5117   -0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.1545   -0.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -3.3289   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -2.8725   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -1.7385   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -3.4912   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -2.3415    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -2.3998    2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.6757   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481   -1.4265    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861   -0.0841   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -1.1741   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381    1.5403    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    0.1046    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472   -0.0179    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    1.6067   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    2.4252    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767    0.9118   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    2.6280   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.2953   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    2.4600   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    1.7336    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    0.4191    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    1.7058    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    0.0084    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -1.7553    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380   -1.3666    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    0.1980    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    2.3404    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    1.9404    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    2.2942   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677    0.5768   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -1.1018   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    2.0250   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 18 24  1  0
 15  2  1  0
 15 24  1  6
 13  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  1
  5 30  1  0
  6 31  1  6
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 23 56  1  0
M  END


  Mrv1652304282211252D          

 24 26  0  0  1  0            999 V2000
    1.6704    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.9794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6940    1.4157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8811    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    1.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2824    2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    3.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    2.7829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7117    3.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    0.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.4868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3042    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    1.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639    0.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    2.5202    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
  4  3  1  1  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
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
  8 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 14 17  1  1  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]11CC[C@@](C)(CC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-13-11-14(21)16-17(2,3)7-6-8-19(16,5)20(13)10-9-18(4,24-20)12-15(22)23/h11,14,16,21H,6-10,12H2,1-5H3,(H,22,23)/t14-,16+,18+,19+,20-/m1/s1

> <INCHI_KEY>
OCBYZNFGCPOXBL-YANNOABASA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.746725320556656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,4R,4aS,5'S,8aS)-4-hydroxy-2,5,5,5',8a-pentamethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.235686084333334

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.520363060971622

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.737200854234823

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008593315533643

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
93.07459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,4aS,5'S,8aS)-4-hydroxy-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-ylacetic 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       3.118   0.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.243   1.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.893   3.247   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.420   3.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.295   2.643   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.645   1.143   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.178   3.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.527   4.590   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.597   5.642   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.071   5.195   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.195   6.247   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.001   5.038   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.012   1.562   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.382   0.909   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.434   2.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.690   3.381   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.893  -0.552   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.378  -0.266   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.893   0.009   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.889  -1.165   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.413   1.459   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.551   1.294   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.380   3.649   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.392   4.704   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23   24                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   22                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   13   16                                             
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15   17   18                                             
CONECT   15   14   16                                                       
CONECT   16   15    7                                                       
CONECT   17   14                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    5                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
6b-Hydroxygrindelate	Generator
6b-Hydroxygrindelic acid	Generator
6beta-Hydroxygrindelate	Generator
6Β-hydroxygrindelate	Generator
6Β-hydroxygrindelic acid	Generator

Chemical Formula

C₂₀H₃₂O₄

Average Mass

336.4720 Da

Monoisotopic Mass

336.23006 Da

IUPAC Name

2-[(1R,4R,4aS,5'S,8aS)-4-hydroxy-2,5,5,5',8a-pentamethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetic acid

Traditional Name

(1R,4R,4aS,5'S,8aS)-4-hydroxy-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-ylacetic acid

CAS Registry Number

Not Available

SMILES

CC1=C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]11CC[C@@](C)(CC(O)=O)O1

InChI Identifier

InChI=1S/C20H32O4/c1-13-11-14(21)16-17(2,3)7-6-8-19(16,5)20(13)10-9-18(4,24-20)12-15(22)23/h11,14,16,21H,6-10,12H2,1-5H3,(H,22,23)/t14-,16+,18+,19+,20-/m1/s1

InChI Key

OCBYZNFGCPOXBL-YANNOABASA-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
Grindelia camporum	Plant	KNApSAcK
Grindelia hirsutula	LOTUS Database	35616633
Grindelia paludosa	Plant	KNApSAcK
Grindelia stricta	Plant	KNApSAcK

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
Grindelane diterpenoid
Abscisic acid
Oxolane
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.17	ALOGPS
logP	3.24	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.07 m³·mol⁻¹	ChemAxon
Polarizability	37.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00022277

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102060451

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dong XM, Pu XJ, Zhou SZ, Li P, Luo T, Chen ZX, Chen SL, Liu L: Orphan gene PpARDT positively involved in drought tolerance potentially by enhancing ABA response in Physcomitrium (Physcomitrella) patens. Plant Sci. 2022 Jun;319:111222. doi: 10.1016/j.plantsci.2022.111222. Epub 2022 Mar 14. [PubMed:35487672 ]
Ni L, Wang Z, Liu X, Wu S, Hua J, Liu L, Yin Y, Li H, Gu C: Genome-wide study of the GRAS gene family in Hibiscus hamabo Sieb. et Zucc and analysis of HhGRAS14-induced drought and salt stress tolerance in Arabidopsis. Plant Sci. 2022 Jun;319:111260. doi: 10.1016/j.plantsci.2022.111260. Epub 2022 Mar 21. [PubMed:35487668 ]
Paradisone V, Navarro-Leon E, Albacete A, Ruiz JM, Esposito S, Blasco B: Improvement of the physiological response of barley plants to both Zinc deficiency and toxicity by the application of calcium silicate. Plant Sci. 2022 Jun;319:111259. doi: 10.1016/j.plantsci.2022.111259. Epub 2022 Mar 17. [PubMed:35487667 ]
Miranda MT, Espinoza-Nunez E, Silva SF, Pereira L, Hayashi AH, Boscariol-Camargo RL, Carvalho SA, Machado EC, Ribeiro RV: Water stress signaling and hydraulic traits in three congeneric citrus species under water deficit. Plant Sci. 2022 Jun;319:111255. doi: 10.1016/j.plantsci.2022.111255. Epub 2022 Mar 16. [PubMed:35487664 ]
Zeng H, Wu H, Wang G, Dai S, Zhu Q, Chen H, Yi K, Du L: Arabidopsis CAMTA3/SR1 is involved in drought stress tolerance and ABA signaling. Plant Sci. 2022 Jun;319:111250. doi: 10.1016/j.plantsci.2022.111250. Epub 2022 Mar 12. [PubMed:35487659 ]

Showing NP-Card for 6alpha-Hydroxygrindelic acid (NP0065166)

MOL for NP0065166 (6alpha-Hydroxygrindelic acid)

3D MOL for NP0065166 (6alpha-Hydroxygrindelic acid)

3D SDF for NP0065166 (6alpha-Hydroxygrindelic acid)

3D-SDF for NP0065166 (6alpha-Hydroxygrindelic acid)

PDB for NP0065166 (6alpha-Hydroxygrindelic acid)

3D PDB for NP0065166 (6alpha-Hydroxygrindelic acid)

SMILES for NP0065166 (6alpha-Hydroxygrindelic acid)

INCHI for NP0065166 (6alpha-Hydroxygrindelic acid)

Structure for NP0065166 (6alpha-Hydroxygrindelic acid)

3D Structure for NP0065166 (6alpha-Hydroxygrindelic acid)