NP-MRD: Showing NP-Card for Imbricatolic acid (NP0065997)

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Record Information

Version

2.0

Created at

2022-04-28 10:09:49 UTC

Updated at

2022-04-28 10:09:49 UTC

NP-MRD ID

NP0065997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Imbricatolic acid

Description

Imbricatolic Acid, also known as imbricatolate, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Imbricatolic acid is found in Araucaria araucana, Cladonia rangiferina , Juniperus rigida, Pinus massoniana and Pinus ponderosa. Imbricatolic acid was first documented in 2014 (PMID: 25481392). Based on a literature review a small amount of articles have been published on Imbricatolic Acid (PMID: 32922281) (PMID: 29865273) (PMID: 26965864) (PMID: 26096431).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -0.0063   -3.5630    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -2.3617    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -2.3190    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -1.0353    1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -0.4214    0.1137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3613    0.4677   -0.1877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5295   -0.4839   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964    1.1900    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    0.9824    2.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595    2.1492    0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    1.4002   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    1.8522   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    0.6380   -1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    0.0456   -0.1951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3822    0.9999    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -1.1875   -0.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4539   -1.0544    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    0.0393   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.1307   -0.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3208    1.2766   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    0.3628    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3025    0.3952    1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920    1.3843    0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -3.6677   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -4.4530    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318   -2.5217    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -3.1709    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707   -0.4335    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027   -1.2690    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -1.3297   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593   -0.9759    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056    0.2096   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629   -1.1659   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    3.1115    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    2.3148   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    0.9150   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    2.6884   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895    2.2043   -2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    0.7657   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -0.1457   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    1.9973    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    0.7159    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    1.2509    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -1.5589   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -2.0116   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -1.0996    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    1.0412   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -0.2326   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -0.7971   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549    2.2337   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    1.0192   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    1.4578   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    1.3644    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -0.4090    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -0.5791    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738    0.4803    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108    1.1632    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 14  1  0
 14 15  1  1
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  6  1  0
  6  7  1  6
  6  8  1  0
  8 10  1  0
  8  9  2  0
 14 16  1  0
  6  5  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 19 49  1  6
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 18 47  1  0
 18 48  1  0
 17 45  1  0
 17 46  1  0
 16 44  1  6
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  6
 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
 10 34  1  0
M  END


  Mrv1652304282212092D          

 23 24  0  0  1  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  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
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    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
   -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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  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
    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -4.3969    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222   -0.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    0.5667    0.0000 O   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  1  0  0  0
  7 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  1  0  0  0
  5 19  1  1  0  0  0
  3 20  1  6  0  0  0
  3 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CCO)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16+,17-,19-,20+/m1/s1

> <INCHI_KEY>
NSRKLZRKJJQJLD-YESPVIGUSA-N

> <FORMULA>
C20H34O3

> <MOLECULAR_WEIGHT>
322.489

> <EXACT_MASS>
322.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.37410451115412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aR,5S,8aR)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.600675066666668

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.10979809518348

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.892747801586923

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8759743871378727

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
93.07499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,5S,8aR)-5-[(3R)-5-hydroxy-3-methylpentyl]-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      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.207   2.256   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.484   1.004   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.761  -0.356   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.024   1.058   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20   21                                             
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                                                            
CONECT   18   14                                                            
CONECT   19    5                                                            
CONECT   20    3                                                            
CONECT   21    3   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Value	Source
Imbricatolate	Generator

Chemical Formula

C₂₀H₃₄O₃

Average Mass

322.4890 Da

Monoisotopic Mass

322.25079 Da

IUPAC Name

(1S,4aR,5S,8aR)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

Traditional Name

(1S,4aR,5S,8aR)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](CCO)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(O)=O

InChI Identifier

InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16+,17-,19-,20+/m1/s1

InChI Key

NSRKLZRKJJQJLD-YESPVIGUSA-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
Araucaria araucana	Plant	KNApSAcK
Cladonia rangiferina	Fungi	KNApSAcK
Juniperus rigida	LOTUS Database	35616633
Pinus massoniana	Plant	KNApSAcK
Pinus ponderosa	LOTUS Database	35616633

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
Labdane diterpenoid
Fatty alcohol
Fatty acyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.9	ALOGPS
logP	4.6	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.08 m³·mol⁻¹	ChemAxon
Polarizability	38.37 Å³	ChemAxon
Number of Rings	2	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

C00023300

Chemspider ID

28424431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15559752

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yan L, He X, Jin Y, Wang J, Liang F, Pei R, Li P, Wang Y, Su W: Modulation of the Abeta-Peptide-Aggregation Pathway by Active Compounds From Platycladus orientalis Seed Extract in Alzheimer's Disease Models. Front Aging Neurosci. 2020 Aug 14;12:207. doi: 10.3389/fnagi.2020.00207. eCollection 2020. [PubMed:32922281 ]
Pertino MW, Petrera E, Alche LE, Schmeda-Hirschmann G: Synthesis, Antiviral and Cytotoxic Activity of Novel Terpenyl Hybrid Molecules Prepared by Click Chemistry. Molecules. 2018 Jun 3;23(6). pii: molecules23061343. doi: 10.3390/molecules23061343. [PubMed:29865273 ]
Khan MF, Azad CS, Kumar A, Saini M, Narula AK, Jain S: Novel Imbricatolic acid derivatives as protein tyrosine phosphatase-1B inhibitors: Design, synthesis, biological evaluation and molecular docking. Bioorg Med Chem Lett. 2016 Apr 15;26(8):1988-92. doi: 10.1016/j.bmcl.2016.03.003. Epub 2016 Mar 2. [PubMed:26965864 ]
Theoduloz C, Delporte C, Valenzuela-Barra G, Silva X, Cadiz S, Bustamante F, Pertino MW, Schmeda-Hirschmann G: Topical Anti-inflammatory Activity of New Hybrid Molecules of Terpenes and Synthetic Drugs. Molecules. 2015 Jun 18;20(6):11219-35. doi: 10.3390/molecules200611219. [PubMed:26096431 ]
Khan MF, Dev K, Lahiri S, Dixit M, Trivedi R, Singh D, Maurya R: Osteogenic activity of natural diterpenoids isolated from Cupressus sempervirens fruits in calvarial derived osteoblast cells via differentiation and mineralization. Phytomedicine. 2014 Dec 15;21(14):1794-800. doi: 10.1016/j.phymed.2014.09.004. Epub 2014 Nov 6. [PubMed:25481392 ]

Showing NP-Card for Imbricatolic acid (NP0065997)

MOL for NP0065997 (Imbricatolic acid)

3D MOL for NP0065997 (Imbricatolic acid)

3D SDF for NP0065997 (Imbricatolic acid)

3D-SDF for NP0065997 (Imbricatolic acid)

PDB for NP0065997 (Imbricatolic acid)

3D PDB for NP0065997 (Imbricatolic acid)

SMILES for NP0065997 (Imbricatolic acid)

INCHI for NP0065997 (Imbricatolic acid)

Structure for NP0065997 (Imbricatolic acid)

3D Structure for NP0065997 (Imbricatolic acid)