NP-MRD: Showing NP-Card for Neoabietic acid (NP0084247)

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Record Information

Version

2.0

Created at

2022-04-29 05:02:28 UTC

Updated at

2022-04-29 05:02:28 UTC

NP-MRD ID

NP0084247

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neoabietic acid

Description

Neoabietic acid, also known as neoabietate, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Neoabietic acid is found in Abies sibirica, Cedrus atlantica, Larix gmelinii, Larix gmelinii, Larix kaempferi, Picea jezoensis, Sitka spruce, Pinus brutia, Pinus heldreichii, Pinus koraiensis , Pinus merkusii, Pinus nigra, Pinus palustris, Pinus ponderosa, Pinus pumila, Pinus resinosa, Pinus sibirica, Pinus strobus and Pinus taeda. Neoabietic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    5.5743   -0.6896   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323    0.3513    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458    1.7780    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    0.0794    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    1.1095    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    0.8046    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    1.9566    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    1.6192    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    0.1960    0.6529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2595    0.0478    0.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7108    0.6466   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909    0.7682    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676    0.1394    2.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    2.1347    1.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773   -1.3962    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -2.3206    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -1.9080   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -0.5523   -0.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6751    0.1399   -1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626   -0.6109    0.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4011   -1.5564   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -1.3212    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932   -0.4343    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -1.6721    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   -0.8141   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964    2.3252   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.8690    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    2.3113    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    2.1403    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136    2.5947   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    2.6157    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    2.2833    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    1.9226    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -0.3153    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627    0.0747   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    0.5160   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431    1.7204   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400    2.8310    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152   -1.6683   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -1.6274    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -2.3916    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -3.3367    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -1.8908   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402   -2.7199   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    0.3421   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894    1.0860   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -0.5137   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -0.8805    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -2.5930    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -1.5050   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -1.8304   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -1.8552    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  1  0
 22  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 10 12  1  0
 12 14  1  0
 12 13  2  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
  6 20  1  0
 18  9  1  0
 18 20  1  0
 20 48  1  1
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  1
 11 35  1  0
 11 36  1  0
 11 37  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 14 38  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
M  END


  Mrv1652309272007372D          

 24 26  0  0  0  0            999 V2000
 9999.303010000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.162510001.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.878210001.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.162510002.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0195 9999.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.589410000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.874910000.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.303910000.0002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.018110000.4126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0181 9998.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7326 9999.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.732610000.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.733210001.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.018710001.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447710000.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447710001.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3024 9998.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8757 9999.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3033 9999.1750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.0733 9998.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1155 9998.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5893 9998.7630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.2580 9998.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3728 9997.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  2  0  0  0  0
 14  9  1  0  0  0  0
  9  5  1  6  0  0  0
 12 15  2  0  0  0  0
  9  8  1  0  0  0  0
  8  1  1  1  0  0  0
 19 17  1  6  0  0  0
 22 20  1  6  0  0  0
 22 21  1  0  0  0  0
 20 23  1  0  0  0  0
 18 22  1  0  0  0  0
 22 19  1  0  0  0  0
 20 24  2  0  0  0  0
  7 18  1  0  0  0  0
 19  8  1  0  0  0  0
 19 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084247

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC(C=C1CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1

> <INCHI_KEY>
KGMSWPSAVZAMKR-ONCXSQPRSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.451

> <EXACT_MASS>
302.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.95078781693433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-(propan-2-ylidene)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.908907235666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.589961163546172

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
90.94759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neoabietic acid

> <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    8665.3668668.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8670.7038669.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8672.0398668.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8670.7038671.287   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0    8666.7038665.899   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8664.0348667.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.7008666.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.3678666.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8666.7008667.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.7008664.357   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8668.0348665.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8668.0348666.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8668.0358669.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.7028668.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8669.3698667.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.3698668.977   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0    8665.3648663.797   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0    8662.7018665.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8665.3668665.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8663.0708663.156   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8665.0168663.175   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8664.0338664.358   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8661.5488663.389   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8663.6298661.721   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4   16                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    9                                                            
CONECT    6    7    8                                                       
CONECT    7    6   18                                                       
CONECT    8    6    9    1   19                                             
CONECT    9   12   14    5    8                                             
CONECT   10   11   19                                                       
CONECT   11   10   12                                                       
CONECT   12    9   11   15                                                  
CONECT   13   14   16                                                       
CONECT   14   13    9                                                       
CONECT   15   16   12                                                       
CONECT   16   13   15    2                                                  
CONECT   17   19                                                            
CONECT   18   22    7                                                       
CONECT   19   17   22    8   10                                             
CONECT   20   22   23   24                                                  
CONECT   21   22                                                            
CONECT   22   20   21   18   19                                             
CONECT   23   20                                                            
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
Neoabietate	Generator

Chemical Formula

C₂₀H₃₀O₂

Average Mass

302.4510 Da

Monoisotopic Mass

302.22458 Da

IUPAC Name

(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-(propan-2-ylidene)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

Traditional Name

neoabietic acid

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC(C=C1CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)=C(C)C

InChI Identifier

InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1

InChI Key

KGMSWPSAVZAMKR-ONCXSQPRSA-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 sibirica	LOTUS Database	35616633
Cedrus atlantica	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix gmelinii var. olgensis	LOTUS Database	35616633
Larix kaempferi	LOTUS Database	35616633
Picea jezoensis	LOTUS Database	35616633
Picea sitchensis	-	KNApSAcK
Pinus brutia	LOTUS Database	35616633
Pinus heldreichii	LOTUS Database	35616633
Pinus koraiensis	Plant	KNApSAcK
Pinus merkusii	LOTUS Database	35616633
Pinus nigra	LOTUS Database	35616633
Pinus palustris	LOTUS Database	35616633
Pinus ponderosa	LOTUS Database	35616633
Pinus pumila	LOTUS Database	35616633
Pinus resinosa	LOTUS Database	35616633
Pinus sibirica	Plant	KNApSAcK
Pinus strobus	LOTUS Database	35616633
Pinus taeda	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
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

diterpenoid (CHEBI:29653 )
Abietane diterpenoids (C11889 )
Abietanes (C11889 )
Abietane diterpenoids (LMPR0104050004 )

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	4.8	ALOGPS
logP	4.91	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.95 m³·mol⁻¹	ChemAxon
Polarizability	35.95 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

Not Available

KEGG Compound ID

C11889

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

221118

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Neoabietic acid (NP0084247)

MOL for NP0084247 (Neoabietic acid)

3D MOL for NP0084247 (Neoabietic acid)

3D SDF for NP0084247 (Neoabietic acid)

3D-SDF for NP0084247 (Neoabietic acid)

PDB for NP0084247 (Neoabietic acid)

3D PDB for NP0084247 (Neoabietic acid)

SMILES for NP0084247 (Neoabietic acid)

INCHI for NP0084247 (Neoabietic acid)

Structure for NP0084247 (Neoabietic acid)

3D Structure for NP0084247 (Neoabietic acid)