NP-MRD: Showing NP-Card for Cubenol (NP0073428)

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Record Information

Version

2.0

Created at

2022-04-28 18:41:09 UTC

Updated at

2022-04-28 18:41:09 UTC

NP-MRD ID

NP0073428

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cubenol

Description

Cubenol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Cubenol is found in Abutilon indicum , Aristolochia elegans, Austrobaileya scandens, Baccharis articulata, Baccharis dracunculifolia, Baccharis sessiliflora, Bazzania japonica, Cabralea toona, Callistemon linearis, Carapichea ipecacuanha, Chamaecyparis obtusa, Cistus creticus, Cleistopholis patens, Cryptomeria japonica, Curcuma longa , Curcuma phaeocaulis , Daniellia oliveri, Dictyopteris delicatula, Dictyopteris divaricata, Duguetia confinis, Ekimia bornmuelleri, Erigeron canadensis, Eugenia dysenterica, Ferula jaeschkeana, Fortunella margarita , Grindelia hirsutula, Guatteriopsis blepharophylla, Gymnodinium nagasakiense, Hedychium spicatum, Heterotheca grandiflora, Humulus lupulus, Juniperus oxycedrus, Lavandula stoechas , Lentinellus cochleatus, Lepechinia chamaedryoides, Leplaea cedrata, Leptospermum scoparium , Liquidambar styraciflua, Matricaria chamomilla, Melaleuca alternifolia, Murraya paniculata , Neolentinus lepideus, Ocimum basilicum , Pelargonium endlicherianum, Persea americana, Persicaria minor, Pilgerodendron uviferum, Pinus sylvestris, Piper arboreum , Piper auritum, Piper cubeba , Piper fimbriulatum, Piper guineense, Piper obliquum , Polygonum minus, Psiadia altissima, Psidium salutare, Pteris quadriaurita, Rhynchosia minima , Salvia mirzayanii, Santolina chamaecyparissus, Scytosiphon lomentaria, Spondias mombin, Swertia japonica, Tabernaemontana catharinensis, Tanacetum macrophyllum, Taonia atomaria, Toona ciliata, Uvaria chamae, Xylopia parviflora and Zingiber cassumunar Roxb. . Cubenol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.9201   -2.7465   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -1.5030   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -1.2685   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -0.0839   -0.6467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1935   -0.1930   -0.0998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0954   -1.2696   -0.5511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4034   -1.1060    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -2.6618   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    1.1222   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    2.3335   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027    2.3050   -0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9294    3.3821    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    0.9936    0.2099 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4613    0.7389    1.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    0.8673    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -0.4852    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -3.5117    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -2.5085   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -3.2070   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -2.0608   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.3869   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -0.2155    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -1.0805   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   -0.7749    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897   -2.1004    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192   -0.4467   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -3.2916   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -2.8421    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -3.1100   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    1.0886   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    1.1329    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    3.1710   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    2.6642    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    2.5002   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    4.2372    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    3.0105    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    3.6983    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    1.4004    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    1.7028    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.8006   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -0.5214    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -0.5475    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 11 10  1  0
 10  9  1  0
  9  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 16  1  0
 16 15  1  0
 15 13  1  0
 13 14  1  1
 13 11  1  0
 13  4  1  0
 11 34  1  6
 12 35  1  0
 12 36  1  0
 12 37  1  0
 10 32  1  0
 10 33  1  0
  9 30  1  0
  9 31  1  0
  5 22  1  1
  6 23  1  6
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  4 21  1  6
  3 20  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
 16 41  1  0
 16 42  1  0
 15 39  1  0
 15 40  1  0
 14 38  1  0
M  END


  Mrv0541 03071314322D          

 19 20  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    2.1434   -1.2375    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
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  1  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  6  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 14 19  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0073428

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1

> <INCHI_KEY>
COGPRPSWSKLKTF-CBBWQLFWSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.792263186545483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,4aR,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-4a-ol

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.6946274139999993

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2067288542818434

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.2765

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,4aR,8aR)-1-isopropyl-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-13         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7    8   11                                                       
CONECT    8    7   15                                                       
CONECT    9   11   14                                                       
CONECT   10    1    2   13                                                  
CONECT   11    3    7    9                                                  
CONECT   12    4    5   15   17                                             
CONECT   13    6   10   14   18                                             
CONECT   14    9   13   15   19                                             
CONECT   15    8   12   14   16                                             
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

View in JSmol

Synonyms

Value	Source
Cubenol	MeSH

Chemical Formula

C₁₅H₂₆O

Average Mass

222.3663 Da

Monoisotopic Mass

222.19837 Da

IUPAC Name

(1S,4R,4aR,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-4a-ol

Traditional Name

(1S,4R,4aR,8aR)-1-isopropyl-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1

InChI Key

COGPRPSWSKLKTF-CBBWQLFWSA-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
Abutilon indicum	Plant	KNApSAcK
Aristolochia elegans	LOTUS Database	35616633
Austrobaileya scandens	LOTUS Database	35616633
Baccharis articulata	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Baccharis sessiliflora	LOTUS Database	35616633
Bazzania japonica	LOTUS Database	35616633
Cabralea toona	-	KNApSAcK
Callistemon linearis	LOTUS Database	35616633
Cephaelis ipecacuanha	LOTUS Database	35616633
Chamaecyparis obtusa	LOTUS Database	35616633
Cistus creticus	Plant	KNApSAcK
Cleistopholis patens	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Curcuma longa	Plant	KNApSAcK
Curcuma phaeocaulis	Plant	KNApSAcK
Daniellia oliveri	LOTUS Database	35616633
Dictyopteris delicatula	LOTUS Database	35616633
Dictyopteris divaricata	LOTUS Database	35616633
Duguetia confinis	LOTUS Database	35616633
Ekimia bornmuelleri	LOTUS Database	35616633
Erigeron canadensis	LOTUS Database	35616633
Eugenia dysenterica	LOTUS Database	35616633
Ferula jaeschkeana	LOTUS Database	35616633
Fortunella margarita	Plant	KNApSAcK
Grindelia hirsutula	LOTUS Database	35616633
Guatteriopsis blepharophylla	Plant	KNApSAcK
Gymnodinium nagasakiense	LOTUS Database	35616633
Hedychium spicatum	LOTUS Database	35616633
Heterotheca grandiflora	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Juniperus oxycedrus	LOTUS Database	35616633
Lavandula stoechas	Plant	KNApSAcK
Lentinellus cochleatus	LOTUS Database	35616633
Lepechinia chamaedryoides	LOTUS Database	35616633
Leplaea cedrata	LOTUS Database	35616633
Leptospermum scoparium	Plant	KNApSAcK
Liquidambar styraciflua	LOTUS Database	35616633
Matricaria chamomilla	LOTUS Database	35616633
Melaleuca alternifolia	LOTUS Database	35616633
Murraya paniculata	Plant	KNApSAcK
Neolentinus lepideus	LOTUS Database	35616633
Ocimum basilicum	Plant	KNApSAcK
Pelargonium endlicherianum	LOTUS Database	35616633
Persea americana	LOTUS Database	35616633
Persicaria minor	LOTUS Database	35616633
Pilgerodendron uviferum	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Piper arboreum	Plant	KNApSAcK
Piper auritum	LOTUS Database	35616633
Piper cubeba	Plant	KNApSAcK
Piper fimbriulatum	Plant	KNApSAcK
Piper guineense	LOTUS Database	35616633
Piper obliquum	Plant	KNApSAcK
Polygonum minus	Plant	KNApSAcK
Psiadia altissima	LOTUS Database	35616633
Psidium salutare	LOTUS Database	35616633
Pteris quadriaurita	LOTUS Database	35616633
Rhynchosia minima	Plant	KNApSAcK
Salvia mirzayanii	LOTUS Database	35616633
Santolina chamaecyparissus	LOTUS Database	35616633
Scytosiphon lomentaria	LOTUS Database	35616633
Spondias mombin	LOTUS Database	35616633
Swertia japonica	LOTUS Database	35616633
Tabernaemontana catharinensis	Plant	KNApSAcK
Tanacetum macrophyllum	Plant	KNApSAcK
Taonia atomaria	LOTUS Database	35616633
Toona ciliata	LOTUS Database	35616633
Uvaria chamae	LOTUS Database	35616633
Xylopia parviflora	Plant	KNApSAcK
Zingiber montanum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cadinane sesquiterpenoid
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	3.76	ALOGPS
logP	3.69	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-0.21	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	1	ChemAxon
Refractivity	69.28 m³·mol⁻¹	ChemAxon
Polarizability	27.79 Å³	ChemAxon
Number of Rings	2	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

HMDB0059841

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11770062

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cubenol (NP0073428)

MOL for NP0073428 (Cubenol)

3D MOL for NP0073428 (Cubenol)

3D SDF for NP0073428 (Cubenol)

3D-SDF for NP0073428 (Cubenol)

PDB for NP0073428 (Cubenol)

3D PDB for NP0073428 (Cubenol)

SMILES for NP0073428 (Cubenol)

INCHI for NP0073428 (Cubenol)

Structure for NP0073428 (Cubenol)

3D Structure for NP0073428 (Cubenol)