NP-MRD: Showing NP-Card for (1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol (NP0325009)

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Record Information

Version

2.0

Created at

2022-09-12 05:26:25 UTC

Updated at

2022-09-12 05:26:25 UTC

NP-MRD ID

NP0325009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol

Description

ISOABIENOL belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol is found in Helichrysum cephaloideum, Pinus nigra, Pinus sylvestris, Sagittaria trifolia, Smallanthus fruticosus and Jungermannia infusca. (1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol was first documented in 2011 (PMID: 21425694). ISOABIENOL is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 22129092) (PMID: 29304384) (PMID: 21315393).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
   -4.6588   -0.8700   -2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -1.0081   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -1.1536    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436   -1.2874    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    0.6244    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    0.7321    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    0.2731   -0.0731 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4885    0.1782    0.6329 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6610    1.2304    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308   -1.1652    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -1.4047    2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -0.9613    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -0.0837    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.2446    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -0.7639   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    0.0410   -0.3135 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6202    0.9912   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.6817   -2.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162    1.0699   -1.3352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7939    2.5419   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    0.7693   -2.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960    0.1079   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403   -1.5865   -2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246   -2.2130   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   -2.6802    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -1.4899    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334    0.9175   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    0.7349    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269    0.1535    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    1.7860    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.7542   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.8980    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    2.2405    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    1.2174    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -1.9305    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -1.1381    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -0.9751    3.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -2.5164    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925   -1.8558    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -0.3665    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.0050    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    1.8237   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    1.8596    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -0.0430   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -1.4209   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -1.4062   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159   -0.9794   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    2.0372   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    0.6800   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -0.4331   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    1.2047   -3.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    3.0162   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    2.9228   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    3.0545   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    1.5263   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  6
 19  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  3
  3  2  1  0
  2  1  2  3
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 13 16  1  0
 16 47  1  6
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
  7 31  1  6
  6 29  1  0
  6 30  1  0
  5 27  1  0
  5 28  1  0
  4 25  1  0
  4 26  1  0
  2 24  1  0
  1 22  1  0
  1 23  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
M  END


  Mrv1652309272006422D          

 22 23  0  0  0  0            999 V2000
10001.057810000.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.346210001.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.630910001.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2516 9998.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3014 9998.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0578 9998.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.345610000.5371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6311 9999.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3456 9998.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.771510000.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.057010000.1245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0570 9999.2994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7715 9998.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4860 9999.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.486010000.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.630810002.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.916210003.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.345210003.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.201810002.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.331810000.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8195 9999.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.631110000.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  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
 14 15  1  0  0  0  0
  7  2  1  6  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12  6  1  1  0  0  0
  7 11  1  0  0  0  0
 11  1  1  6  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 22 20  1  6  0  0  0
  7 22  1  0  0  0  0
 22  8  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0325009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@@](C)(O)[C@H](CCC(=C)C=C)[C@@]1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20+/m0/s1

> <INCHI_KEY>
JTWQQJDENGGSBJ-KVPLUYHFSA-N

> <FORMULA>
C20H34O

> <MOLECULAR_WEIGHT>
290.491

> <EXACT_MASS>
290.260965715

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.49650015094739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-decahydronaphthalen-2-ol

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.226465872999999

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.435451689207058

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
91.1553

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1H-naphthalen-2-ol

> <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    8668.6418668.448   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8667.3138669.222   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.9788669.992   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8669.0038663.379   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8670.9638663.397   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0    8668.6418663.810   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8667.3128667.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.9788665.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8667.3128664.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8669.9738667.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8668.6408666.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8668.6408665.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8669.9738664.589   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8671.3078665.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8671.3078666.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.9778671.532   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8664.6448672.302   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8667.3118672.302   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8663.3108671.532   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8665.4198668.334   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8664.4638666.640   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8665.9788666.899   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2    3    7                                                       
CONECT    3    2   16                                                       
CONECT    4   13                                                            
CONECT    5   13                                                            
CONECT    6   12                                                            
CONECT    7    2   11   22                                                  
CONECT    8    9   22                                                       
CONECT    9    8   12                                                       
CONECT   10   11   15                                                       
CONECT   11   10   12    7    1                                             
CONECT   12   11   13    9    6                                             
CONECT   13   12   14    4    5                                             
CONECT   14   13   15                                                       
CONECT   15   10   14                                                       
CONECT   16    3   17   18                                                  
CONECT   17   16   19                                                       
CONECT   18   16                                                            
CONECT   19   17                                                            
CONECT   20   22                                                            
CONECT   21   22                                                            
CONECT   22   20    7    8   21                                             
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Value	Source
Labda-13(16),14-dien-8-ol	PhytoBank
(+)-Isoabeinol	PhytoBank
(5S,8R,9R,10S)-(+)-Isoabienol	PhytoBank

Chemical Formula

C₂₀H₃₄O

Average Mass

290.4910 Da

Monoisotopic Mass

290.26097 Da

IUPAC Name

(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-decahydronaphthalen-2-ol

Traditional Name

(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1H-naphthalen-2-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@@](C)(O)[C@H](CCC(=C)C=C)[C@@]1(C)CCCC2(C)C

InChI Identifier

InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20+/m0/s1

InChI Key

JTWQQJDENGGSBJ-KVPLUYHFSA-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
Helichrysum cephaloideum	LOTUS Database	35616633
Pinus nigra	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Sagittaria trifolia	LOTUS Database	35616633
Smallanthus fruticosus	LOTUS Database	35616633
Solenostoma infuscum	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
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	5.17	ALOGPS
logP	5.23	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-0.44	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	4	ChemAxon
Refractivity	91.16 m³·mol⁻¹	ChemAxon
Polarizability	36.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

9395061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11220007

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng SS, Chung MJ, Lin CY, Wang YN, Chang ST: Phytochemicals from Cunninghamia konishii Hayata act as antifungal agents. J Agric Food Chem. 2012 Jan 11;60(1):124-8. doi: 10.1021/jf2042196. Epub 2011 Dec 14. [PubMed:22129092 ]
Kannaste A, Laanisto L, Pazouki L, Copolovici L, Suhorutsenko M, Azeem M, Toom L, Borg-Karlson AK, Niinemets U: Diterpenoid fingerprints in pine foliage across an environmental and chemotypic matrix: Isoabienol content is a key trait differentiating chemotypes. Phytochemistry. 2018 Mar;147:80-88. doi: 10.1016/j.phytochem.2017.12.007. Epub 2018 Jan 2. [PubMed:29304384 ]
Koutsaviti A, Milenkovic M, Tzakou O: Antimicrobial activity of the essential oil of Greek endemic Stachys spruneri and its main component, isoabienol. Nat Prod Commun. 2011 Feb;6(2):277-80. [PubMed:21425694 ]
Gomez-Hurtado MA, Torres-Valencia JM, Manriquez-Torres J, del Rio RE, Motilva V, Garcia-Maurino S, Avila J, Talero E, Cerda-Garcia-Rojas CM, Joseph-Nathan P: Absolute configuration of labdanes and ent-clerodanes from Chromolaena pulchella by vibrational circular dichroism. Phytochemistry. 2011 Apr;72(4-5):409-14. doi: 10.1016/j.phytochem.2011.01.021. [PubMed:21315393 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol (NP0325009)

MOL for NP0325009 ((1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol)

3D MOL for NP0325009 ((1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol)

3D SDF for NP0325009 ((1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol)

3D-SDF for NP0325009 ((1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol)

PDB for NP0325009 ((1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol)

3D PDB for NP0325009 ((1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol)

SMILES for NP0325009 ((1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol)

INCHI for NP0325009 ((1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol)

Structure for NP0325009 ((1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol)

3D Structure for NP0325009 ((1r,2r,4as,8as)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1h-naphthalen-2-ol)