NP-MRD: Showing NP-Card for 15-Hydroxydehydroabietic acid (NP0070715)

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Record Information

Version

2.0

Created at

2022-04-28 16:10:12 UTC

Updated at

2022-04-28 16:10:12 UTC

NP-MRD ID

NP0070715

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-Hydroxydehydroabietic acid

Description

15-Hydroxydehydroabietic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 15-Hydroxydehydroabietic acid is found in Abies pinsapo, Abies spectabilis, Cedrus deodara, Anisochilus harmandii, Larix kaempferi, Pinus armandii, Pinus densiflora, Pinus massoniana, Pinus sylvestris, Pinus yunnanensis, Podocarpus fasciculus and Pteris linearis. 15-Hydroxydehydroabietic acid was first documented in 2005 (PMID: 15739159). 15-Hydroxydehydroabietic acid is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 17234222) (PMID: 18589751) (PMID: 16011097) (PMID: 23371760).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    4.8432    1.7648   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    0.4739   -0.2989 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2807    0.3655    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972   -0.5654   -1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    0.2252   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    0.5256    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    0.2815    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.2297    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -0.5243   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -0.2875   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -1.0767   -1.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -0.7653   -1.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    0.0620   -0.6645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0357   -0.4964    0.5520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1879   -1.9850    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    0.1573    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.3490    1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667   -0.0110    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    0.2168   -0.6106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8799   -0.6640   -1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162    1.6180   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    1.8879   -2.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    2.7186   -0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    2.6487   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067    1.7080   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    1.8876   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137   -0.3827    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667   -0.0718    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613    1.3477    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -1.4350   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    0.9345    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.5257    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -0.5171   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -2.1697   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600   -0.6446   -2.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -0.1368   -2.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -1.7111   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    1.0544   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -2.2137    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -2.5379    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -2.3989    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -0.1984    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    1.2624    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -1.4721    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    0.0431    2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506   -0.8273    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.8767    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   -1.7216   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   -0.3784   -2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9656   -0.3691   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    3.5543   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  2  0
 10  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 23  1  0
 21 22  2  0
  5  2  1  0
  2  1  1  0
  2  3  1  0
  2  4  1  6
 14 13  1  0
 19 13  1  0
  8  9  1  0
 13 38  1  6
 12 36  1  0
 12 37  1  0
 11 34  1  0
 11 35  1  0
 10 33  1  0
  6 31  1  0
  7 32  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 23 51  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
M  END


  Mrv1652309272006302D          

 24 26  0  0  0  0            999 V2000
 9999.303010000.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8762 9998.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1617 9998.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8762 9997.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0021 9998.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.162510001.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.878210001.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.577010002.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.752010002.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3030 9998.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.589410000.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.874910000.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8749 9999.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5894 9998.8084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.3039 9999.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.303910000.0459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.018110000.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0181 9998.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7326 9999.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.732610000.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447710001.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.733210001.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.018710001.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447710000.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  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
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 21  1  0  0  0  0
 21  6  1  0  0  0  0
 23 17  2  0  0  0  0
 20 24  2  0  0  0  0
 14  2  1  6  0  0  0
 14  5  1  0  0  0  0
 17 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 10  1  6  0  0  0
 16  1  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0070715

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC3=CC(=CC=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1

> <INCHI_KEY>
ILQLITDRYFHAGM-NSISKUIASA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.70639918249315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.433557503

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.61254383288739

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303709856986088

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9682802865605735

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.12610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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    8665.3668668.292   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.7028663.671   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8661.3698664.443   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8662.7028662.131   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8664.8048663.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8670.7038669.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8672.0398669.062   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8671.4778671.164   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8669.9378671.164   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0    8665.3668663.671   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0    8664.0348667.522   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8662.7008666.752   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.7008665.212   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8664.0348664.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.3678665.212   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.3678666.752   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8666.7008667.522   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8666.7008664.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8668.0348665.212   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8668.0348666.752   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8669.3698669.062   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.0358669.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8666.7028669.062   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8669.3698667.522   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2    3    4   14                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5   14                                                            
CONECT    6    7    8    9   21                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10   15                                                            
CONECT   11   12   16                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15    2    5                                             
CONECT   15   14   16   18   10                                             
CONECT   16   11   15   17    1                                             
CONECT   17   20   23   16                                                  
CONECT   18   19   15                                                       
CONECT   19   18   20                                                       
CONECT   20   17   19   24                                                  
CONECT   21   22   24    6                                                  
CONECT   22   21   23                                                       
CONECT   23   22   17                                                       
CONECT   24   21   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
15-Hydroxydehydroabietate	Generator

Chemical Formula

C₂₀H₂₈O₃

Average Mass

316.4410 Da

Monoisotopic Mass

316.20384 Da

IUPAC Name

(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

Traditional Name

(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC3=CC(=CC=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(C)(C)O

InChI Identifier

InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1

InChI Key

ILQLITDRYFHAGM-NSISKUIASA-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
Abies pinsapo	LOTUS Database	35616633
Abies spectabilis	LOTUS Database	35616633
Cedrus deodara	LOTUS Database	35616633
Coleus harmandii	LOTUS Database	35616633
Larix kaempferi	LOTUS Database	35616633
Pinus armandii	LOTUS Database	35616633
Pinus densiflora	LOTUS Database	35616633
Pinus massoniana	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Pinus yunnanensis	LOTUS Database	35616633
Podocarpus fasciculus	Plant	KNApSAcK
Pteris linearis	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

Abietane diterpenoid
Diterpenoid
Phenanthrene
Hydrophenanthrene
Tetralin
Benzenoid
Tertiary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	4.31	ALOGPS
logP	4.43	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-3	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	2	ChemAxon
Refractivity	91.13 m³·mol⁻¹	ChemAxon
Polarizability	36.71 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

10252022

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14487943

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Guchu SM, Yenesew A, Tsanuo MK, Gikonyo NK, Pickett JA, Hooper AM, Hassanali A: C-methylated and C-prenylated isoflavonoids from root extract of Desmodium uncinatum. Phytochemistry. 2007 Mar;68(5):646-51. doi: 10.1016/j.phytochem.2006.11.035. Epub 2007 Jan 17. [PubMed:17234222 ]
Colombini MP, Modugno F, Ribechini E: Direct exposure electron ionization mass spectrometry and gas chromatography/mass spectrometry techniques to study organic coatings on archaeological amphorae. J Mass Spectrom. 2005 May;40(5):675-87. doi: 10.1002/jms.841. [PubMed:15739159 ]
Yang X, Zhang YC, Zhang H, Wang J: [Isolation and identification of diterpenoids from Pinus koraiensis]. Zhong Yao Cai. 2008 Jan;31(1):53-5. [PubMed:18589751 ]
Yang X, Ding Y, Zhang DM, Sun ZH: [Studies on chemical constituents from pine cone of Pinus armandii]. Zhongguo Zhong Yao Za Zhi. 2005 Apr;30(7):518-20. [PubMed:16011097 ]
Janocha S, Zapp J, Hutter M, Kleser M, Bohlmann J, Bernhardt R: Resin acid conversion with CYP105A1: an enzyme with potential for the production of pharmaceutically relevant diterpenoids. Chembiochem. 2013 Mar 4;14(4):467-73. doi: 10.1002/cbic.201200729. Epub 2013 Feb 1. [PubMed:23371760 ]

Showing NP-Card for 15-Hydroxydehydroabietic acid (NP0070715)

MOL for NP0070715 (15-Hydroxydehydroabietic acid)

3D MOL for NP0070715 (15-Hydroxydehydroabietic acid)

3D SDF for NP0070715 (15-Hydroxydehydroabietic acid)

3D-SDF for NP0070715 (15-Hydroxydehydroabietic acid)

PDB for NP0070715 (15-Hydroxydehydroabietic acid)

3D PDB for NP0070715 (15-Hydroxydehydroabietic acid)

SMILES for NP0070715 (15-Hydroxydehydroabietic acid)

INCHI for NP0070715 (15-Hydroxydehydroabietic acid)

Structure for NP0070715 (15-Hydroxydehydroabietic acid)

3D Structure for NP0070715 (15-Hydroxydehydroabietic acid)