NP-MRD: Showing NP-Card for isopimarinol (NP0200649)

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Record Information

Version

2.0

Created at

2022-09-04 19:32:10 UTC

Updated at

2022-09-04 19:32:10 UTC

NP-MRD ID

NP0200649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isopimarinol

Description

Isopimara-7,15-dienol, also known as 18-hydroxy-isopimaradien or 7,15-isopimaradien-18-ol, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Thus, isopimara-7,15-dienol is considered to be an isoprenoid lipid molecule. isopimarinol is found in Abies firma, Callicarpa japonica, Cryptomeria japonica, Halocarpus bidwillii, Juniperus thurifera, Larix gmelinii, Larix kaempferi, Nepeta tuberosa, Picea orientalis, Pinus brutia, Pinus densiflora, Pinus pumila, Pinus sibirica, Pinus sylvestris, Prumnopitys andina, Prumnopitys ferruginea, Taiwania cryptomerioides and Trichilia monadelpha. isopimarinol was first documented in 2005 (PMID: 15911762). Isopimara-7,15-dienol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -5.4641   -0.6665    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -0.8803    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -0.2729   -0.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5848   -0.0453   -1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    1.0704   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    1.3240   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.3433   -0.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0901   -1.0436   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -2.0082   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -1.8613    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305   -0.4274    0.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9941   -0.1649    0.5911 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7933   -1.4570    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    0.2761    1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383    0.5216    2.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    0.8525   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    2.0884   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.8903   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    0.4568   -0.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8620   -0.0268   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -1.2816   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0169   -0.0310    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705   -1.1030    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -1.5146    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622    0.9207   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    0.0701   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127   -0.8589   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397    1.0625    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    1.8676   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    2.3498   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    1.3190   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    0.4509    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -3.0252   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -2.2613   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -2.4490    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -0.2416    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -2.2748    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618   -1.6784   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968   -1.2843    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -0.5233    2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    1.2063    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    1.4684    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    0.4796   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    1.1301    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    2.5738    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    2.8612   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    2.4048   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    2.4158    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   -0.5396   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    0.8455   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.7168   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   -1.2941   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -2.3178   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3 21  1  0
 21  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
  3  2  1  1
  2  1  2  3
  8  7  1  0
 19 11  1  0
 19  7  1  0
  7 32  1  1
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
 21 52  1  0
 21 53  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  1
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
  2 24  1  0
  1 22  1  0
  1 23  1  0
M  END


  Mrv1652309272006292D          

 23 25  0  0  0  0            999 V2000
 9999.303610000.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.160910001.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.876010001.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447810001.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0195 9999.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.590310000.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8758 9999.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3048 9999.9357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.732710001.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.018210001.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.018210000.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7327 9999.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447210000.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447210001.1723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0179 9998.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7324 9999.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3034 9998.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8763 9999.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3044 9999.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.0741 9998.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1162 9998.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5902 9998.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.2587 9998.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
  8  1  1  1  0  0  0
 14  2  1  0  0  0  0
 14  4  1  1  0  0  0
 11  5  1  6  0  0  0
 11  8  1  0  0  0  0
 16 12  2  0  0  0  0
 19 17  1  6  0  0  0
 22 20  1  6  0  0  0
 22 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 19  1  0  0  0  0
 20 23  1  0  0  0  0
  7 18  1  0  0  0  0
 19  8  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1

> <INCHI_KEY>
DUEINKIQNGZKPL-VYJAJWGXSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.475

> <EXACT_MASS>
288.24531565

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.993907852141184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methanol

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
4.594720823333334

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.652081483179046

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2013795592574859

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
90.39229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopimarinol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8665.3678668.087   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8670.7008669.626   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8672.0358668.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8669.3698670.392   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0    8666.7038665.776   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8664.0358667.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.7018666.547   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.3698666.547   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8668.0348669.625   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.7018668.855   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8666.7018667.315   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8668.0348666.545   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8669.3688667.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8669.3688668.855   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.7008664.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8668.0348665.007   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0    8665.3668663.676   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0    8662.7028665.006   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8665.3688665.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8663.0728663.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8665.0178663.054   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8664.0358664.237   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8661.5508663.269   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3   14                                                       
CONECT    3    2                                                            
CONECT    4   14                                                            
CONECT    5   11                                                            
CONECT    6    7    8                                                       
CONECT    7    6   18                                                       
CONECT    8    6    1   11   19                                             
CONECT    9   10   14                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    5    8                                             
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14    9   13    2    4                                             
CONECT   15   16   19                                                       
CONECT   16   15   12                                                       
CONECT   17   19                                                            
CONECT   18   22    7                                                       
CONECT   19   17   22    8   15                                             
CONECT   20   22   23                                                       
CONECT   21   22                                                            
CONECT   22   20   21   18   19                                             
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
18-Hydroxy-isopimaradien	ChEBI
7,15-Isopimaradien-18-ol	ChEBI
[(1R,4AR,4BS,7S,10ar)-1,4a,7-trimethyl-7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methanol	ChEBI
Isopimara-7,15-dien-19-ol	ChEBI
Isopimarinol	ChEBI

Chemical Formula

C₂₀H₃₂O

Average Mass

288.4750 Da

Monoisotopic Mass

288.24532 Da

IUPAC Name

[(1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methanol

Traditional Name

isopimarinol

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C=C

InChI Identifier

InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1

InChI Key

DUEINKIQNGZKPL-VYJAJWGXSA-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

Species Name	Source	Reference
Abies firma	LOTUS Database	35616633
Callicarpa japonica	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Halocarpus bidwillii	LOTUS Database	35616633
Juniperus thurifera	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix kaempferi	LOTUS Database	35616633
Nepeta tuberosa	LOTUS Database	35616633
Picea orientalis	LOTUS Database	35616633
Pinus brutia	LOTUS Database	35616633
Pinus densiflora	LOTUS Database	35616633
Pinus pumila	LOTUS Database	35616633
Pinus sibirica	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Prumnopitys andina	LOTUS Database	35616633
Prumnopitys ferruginea	LOTUS Database	35616633
Taiwania cryptomerioides	LOTUS Database	35616633
Trichilia monadelpha	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

Pimarane diterpenoid
Diterpenoid
Phenanthrene
Hydrophenanthrene
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

diterpenoid (CHEBI:52484 )
carbotricyclic compound (CHEBI:52484 )
Pimarane diterpenoids (LMPR0104080008 )

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	5.14	ALOGPS
logP	4.59	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	18.65	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.39 m³·mol⁻¹	ChemAxon
Polarizability	35.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

10254513

KEGG Compound ID

C18221

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15586712

PDB ID

Not Available

ChEBI ID

52484

Good Scents ID

Not Available

References

General References

Ro DK, Arimura G, Lau SY, Piers E, Bohlmann J: Loblolly pine abietadienol/abietadienal oxidase PtAO (CYP720B1) is a multifunctional, multisubstrate cytochrome P450 monooxygenase. Proc Natl Acad Sci U S A. 2005 May 31;102(22):8060-5. doi: 10.1073/pnas.0500825102. Epub 2005 May 23. [PubMed:15911762 ]
LOTUS database [Link]

Showing NP-Card for isopimarinol (NP0200649)

MOL for NP0200649 (isopimarinol)

3D MOL for NP0200649 (isopimarinol)

3D SDF for NP0200649 (isopimarinol)

3D-SDF for NP0200649 (isopimarinol)

PDB for NP0200649 (isopimarinol)

3D PDB for NP0200649 (isopimarinol)

SMILES for NP0200649 (isopimarinol)

INCHI for NP0200649 (isopimarinol)

Structure for NP0200649 (isopimarinol)

3D Structure for NP0200649 (isopimarinol)