NP-MRD: Showing NP-Card for 6alpha-Formyloxygrindelic acid (NP0065482)

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Record Information

Version

1.0

Created at

2022-04-28 09:42:02 UTC

Updated at

2022-04-28 09:42:02 UTC

NP-MRD ID

NP0065482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6alpha-Formyloxygrindelic acid

Description

2-[(1R,4R,4aS,5'S,8aS)-4-(formyloxy)-2,5,5,5',8a-pentamethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 6alpha-Formyloxygrindelic acid is found in Grindelia camporum and Grindelia stricta. It was first documented in 2022 (PMID: 35487686). Based on a literature review a significant number of articles have been published on 2-[(1R,4R,4aS,5'S,8aS)-4-(formyloxy)-2,5,5,5',8a-pentamethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetic acid (PMID: 35487685) (PMID: 35487684) (PMID: 35487683) (PMID: 35487682).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211422D          

 26 28  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
    1.5246    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270    4.7139    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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 16 19  1  1  0  0  0
 16 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  1  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
    1.2742   -1.5396    2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -1.1464    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -1.9929    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -1.7796   -0.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5456   -2.1799    0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -3.2710   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -3.9499   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -0.3768   -0.4665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2365    0.0716   -1.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6116   -0.0515   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -0.8059   -2.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074    1.4890   -1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    2.3636   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    1.9810    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.5927    0.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5686    0.5523    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    0.1619    1.0211 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3333    1.1856    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    1.8371    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    0.7655   -0.0823 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8590    1.4668   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -0.0377    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -1.1177   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -1.2947   -1.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298   -1.9663   -0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    0.0246   -0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.8279    3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -2.5164    3.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -1.7397    2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   -2.9775    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -2.4866   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -3.6026    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -0.3766   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -0.1446    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641    0.8824   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -0.8492   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -1.6675   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -1.1272   -2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -0.1897   -3.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    1.6269   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    1.7974   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    2.1897    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    3.4270   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    2.1020   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    2.7321    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -0.4029    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.3506    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    0.7255    2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    1.9171    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    0.7356    2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.0175    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    2.8047    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    2.5526   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    1.0443   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    1.3514   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    0.6937    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -0.3385    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172   -1.6851   -0.0861 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
  5  6  1  0
  6  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
 20 26  1  0
 17  2  1  0
 17 26  1  6
 15  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  6
  6 32  1  0
  8 33  1  6
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 25 58  1  0
M  END


  Mrv1652304282211422D          

 26 28  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
    1.5246    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270    4.7139    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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 16 19  1  1  0  0  0
 16 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  1  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065482

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-14-11-15(25-13-22)17-18(2,3)7-6-8-20(17,5)21(14)10-9-19(4,26-21)12-16(23)24/h11,13,15,17H,6-10,12H2,1-5H3,(H,23,24)/t15-,17+,19+,20+,21-/m1/s1

> <INCHI_KEY>
BAHVRTCQDFBKAW-DAEMFEISSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.482

> <EXACT_MASS>
364.22497413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.911301189296914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,4R,4aS,5'S,8aS)-4-(formyloxy)-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>
3.92

> <JCHEM_LOGP>
3.6281127866666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.660862703555689

> <JCHEM_PKA_STRONGEST_BASIC>
-4.243769932457607

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
97.73559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,4aS,5'S,8aS)-4-(formyloxy)-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       2.846   7.747   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.970   8.799   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.001   5.038   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.012   1.562   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.382   0.909   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.434   2.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.690   3.381   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.893  -0.552   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.378  -0.266   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.893   0.009   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.889  -1.165   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.413   1.459   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.551   1.294   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.380   3.649   0.000  0.00  0.00           C+0
HETATM   26  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   25   26                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   24                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   15   18                                             
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    8                                                            
CONECT   15    7   16                                                       
CONECT   16   15   17   19   20                                             
CONECT   17   16   18                                                       
CONECT   18   17    7                                                       
CONECT   19   16                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    5                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
2-[(1R,4R,4AS,5's,8as)-4-(formyloxy)-2,5,5,5',8a-pentamethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetate	Generator

Chemical Formula

C₂₁H₃₂O₅

Average Mass

364.4820 Da

Monoisotopic Mass

364.22497 Da

IUPAC Name

2-[(1R,4R,4aS,5'S,8aS)-4-(formyloxy)-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-(formyloxy)-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](OC=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]11CC[C@@](C)(CC(O)=O)O1

InChI Identifier

InChI=1S/C21H32O5/c1-14-11-15(25-13-22)17-18(2,3)7-6-8-20(17,5)21(14)10-9-19(4,26-21)12-16(23)24/h11,13,15,17H,6-10,12H2,1-5H3,(H,23,24)/t15-,17+,19+,20+,21-/m1/s1

InChI Key

BAHVRTCQDFBKAW-DAEMFEISSA-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 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

Grindelane diterpenoid
Diterpenoid
Abscisic acid
Dicarboxylic acid or derivatives
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.92	ALOGPS
logP	3.63	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.74 m³·mol⁻¹	ChemAxon
Polarizability	39.91 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

Not Available

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

163103460

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ridge KM, Eriksson JE, Pekny M, Goldman RD: Roles of vimentin in health and disease. Genes Dev. 2022 Apr 1;36(7-8):391-407. doi: 10.1101/gad.349358.122. [PubMed:35487686 ]
Comabella M, Sastre-Garriga J, Carbonell-Mirabent P, Fissolo N, Tur C, Malhotra S, Pareto D, Aymerich FX, Rio J, Rovira A, Tintore M, Montalban X: Serum neurofilament light chain levels predict long-term disability progression in patients with progressive multiple sclerosis. J Neurol Neurosurg Psychiatry. 2022 Apr 29. pii: jnnp-2022-329020. doi: 10.1136/jnnp-2022-329020. [PubMed:35487685 ]
Wezenbeek E, Denolf S, Willems TM, Pieters D, Bourgois JG, Philippaerts RM, De Winne B, Wieme M, Van Hecke R, Markey L, Schuermans J, Witvrouw E, Verstockt S: Association between SARS-COV-2 infection and muscle strain injury occurrence in elite male football players: a prospective study of 29 weeks including three teams from the Belgian professional football league. Br J Sports Med. 2022 Apr 29. pii: bjsports-2021-104595. doi: 10.1136/bjsports-2021-104595. [PubMed:35487684 ]
Wagner JL, Smith KJ, Johnson C, Hilaire ML, Medina MS: Best Practices in Syllabus Design. Am J Pharm Educ. 2022 Apr 29:8995. doi: 10.5688/ajpe8995. [PubMed:35487683 ]
Ahlvik-Harju C: Finding more constructive ways forward in the debate over vaccines with increased disability cultural competence. Med Humanit. 2022 Apr 29. pii: medhum-2021-012342. doi: 10.1136/medhum-2021-012342. [PubMed:35487682 ]

Showing NP-Card for 6alpha-Formyloxygrindelic acid (NP0065482)

MOL for NP0065482 (6alpha-Formyloxygrindelic acid)

3D MOL for NP0065482 (6alpha-Formyloxygrindelic acid)

3D SDF for NP0065482 (6alpha-Formyloxygrindelic acid)

3D-SDF for NP0065482 (6alpha-Formyloxygrindelic acid)

PDB for NP0065482 (6alpha-Formyloxygrindelic acid)

3D PDB for NP0065482 (6alpha-Formyloxygrindelic acid)

SMILES for NP0065482 (6alpha-Formyloxygrindelic acid)

INCHI for NP0065482 (6alpha-Formyloxygrindelic acid)

Structure for NP0065482 (6alpha-Formyloxygrindelic acid)

3D Structure for NP0065482 (6alpha-Formyloxygrindelic acid)