NP-MRD: Showing NP-Card for 5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-ol (NP0159903)

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Record Information

Version

2.0

Created at

2022-09-02 17:43:54 UTC

Updated at

2022-09-02 17:43:55 UTC

NP-MRD ID

NP0159903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-ol

Description

Manool belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-ol is found in Abies chensiensis, Abies firma, Abies sachalinensis, Cedrus libani, Cistus creticus, Cunninghamia lanceolata, Cupressus sempervirens, Halocarpus biformis, Hamamelis virginiana, Juniperus communis, Juniperus monticola, Larix lyallii, Murraya paniculata, Renealmia alpinia, Rhizophora mangle, Salvia candidissima, Salvia multicaulis, Salvia officinalis, Salvia sclarea, Viguiera dentata and Vitex agnus-castus. Manool is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
    5.4717    0.9489    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -0.2262    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831   -0.3922   -0.2794 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5326    0.8383   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -1.4597   -1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -0.7740    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -1.1449    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -0.2900    0.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5658   -0.0260   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -0.8507   -2.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.2940   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    1.5523   -1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677    0.7508    0.0639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1889    0.6481    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    2.1153    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    0.0281   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    0.0498    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -1.0700    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424   -0.9162    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742   -0.5352    0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3949   -1.6916   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    1.8178    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415    1.0647    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340   -1.0382    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    0.7381   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    1.4685   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196    1.4239   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -2.2706   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    0.0947    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -1.5726    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -1.5235    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -2.1603    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7739    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -1.8523   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.5624   -3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    1.3685   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    2.0533   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    2.6637   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.4302   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    1.3933    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    2.7362    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    2.4926   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575    2.1255    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.2740   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025   -0.8422   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377    0.7122   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193    0.8173    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139   -0.3287    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -1.1828    3.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -2.0600    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -0.2256    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -1.9346    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -2.0331   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -1.5975   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -2.5650   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  5  1  6
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
  3  2  1  0
  2  1  2  3
 20  8  1  0
 20 13  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  1
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  1
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
  2 24  1  0
  1 22  1  0
  1 23  1  0
M  END


  Mrv0541 02241220472D          

 21 22  0  0  1  0            999 V2000
   -2.4454    0.7145    0.0000 O   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
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.7145    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
   -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  1  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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  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  0  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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
  8 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
 17 18  1  0  0  0  0
 13 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0159903

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
CECREIRZLPLYDM-OQLBXJDTSA-N

> <FORMULA>
C20H34O

> <MOLECULAR_WEIGHT>
290.4834

> <EXACT_MASS>
290.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3265347876136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.304419602999999

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.327628376231086

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3432953482365235

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
91.0783

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -4.565   1.334   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.105  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.206  -0.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.483  -1.306   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5    6                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13    8   15   21                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Value	Source
(+)-Manool	MeSH

Chemical Formula

C₂₀H₃₄O

Average Mass

290.4834 Da

Monoisotopic Mass

290.26097 Da

IUPAC Name

5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

Traditional Name

5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

CECREIRZLPLYDM-OQLBXJDTSA-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 chensiensis	LOTUS Database	35616633
Abies firma	LOTUS Database	35616633
Abies sachalinensis	LOTUS Database	35616633
Cedrus libani	LOTUS Database	35616633
Cistus creticus	LOTUS Database	35616633
Cunninghamia lanceolata	LOTUS Database	35616633
Cupressus sempervirens	LOTUS Database	35616633
Halocarpus biformis	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Juniperus monticola	LOTUS Database	35616633
Larix lyallii	LOTUS Database	35616633
Murraya paniculata	LOTUS Database	35616633
Renealmia alpinia	LOTUS Database	35616633
Rhizophora mangle	LOTUS Database	35616633
Salvia candidissima	LOTUS Database	35616633
Salvia multicaulis	LOTUS Database	35616633
Salvia officinalis	LOTUS Database	35616633
Salvia sclarea	LOTUS Database	35616633
Viguiera dentata	LOTUS Database	35616633
Vitex agnus-castus	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
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	5.35	ALOGPS
logP	5.3	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	18.33	ChemAxon
pKa (Strongest Basic)	-1.3	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	91.08 m³·mol⁻¹	ChemAxon
Polarizability	36.33 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

FDB006999

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92131

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-ol (NP0159903)

MOL for NP0159903 (5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-ol)

3D MOL for NP0159903 (5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-ol)

3D SDF for NP0159903 (5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-ol)

3D-SDF for NP0159903 (5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-ol)

PDB for NP0159903 (5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-ol)

3D PDB for NP0159903 (5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-ol)

SMILES for NP0159903 (5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-ol)

INCHI for NP0159903 (5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-ol)

Structure for NP0159903 (5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-ol)

3D Structure for NP0159903 (5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-ol)