NP-MRD: Showing NP-Card for (+)-ledol (NP0279349)

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Record Information

Version

2.0

Created at

2022-09-09 04:42:30 UTC

Updated at

2022-09-09 04:42:30 UTC

NP-MRD ID

NP0279349

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-ledol

Description

Viridiflorol belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. (+)-ledol is found in Actinodium cunninghamii, Aglaia silvestris, Ajuga chamaepitys, Aloysia citrodora, Austrobaileya scandens, Austromyrtus dulcis, Baccharis dracunculifolia, Bazzania japonica, Bazzania trilobata, Bouchardatia neurococca, Callicarpa japonica, Callistemon linearis, Calypogeia muelleriana, Cantinoa mutabilis, Chromolaena odorata, Cinnamomum parthenoxylon, Cistus incanus, Conocephalum conicum, Curcuma pierreana, Dacrydium nausoriense, Eucalyptus approximans, Eucalyptus bridgesiana, Eucalyptus cloeziana, Eucalyptus dealbata, Eucalyptus pulverulenta, Eucalyptus radiata, Flourensia cernua, Hamamelis virginiana, Helichrysum italicum, Helichrysum stoechas, Humulus lupulus, Kunzea salina, Kunzea sinclairii, Lavandula stoechas, Lepechinia chamaedryoides, Lepechinia floribunda, Lepidozia fauriana, Melaleuca alternifolia, Melaleuca leucadendra, Melaleuca quinquenervia, Mentha piperita, Mentha pulegium, Osbornia octodonta, Pelargonium endlicherianum, Peperomia galioides, Piper aduncum, Piper arboreum, Piper rusbyi, Psiadia altissima, Rhododendron mucronulatum, Salvia absconditiflora, Salvia caespitosa, Salvia officinalis, Salvia syriaca, Salvia vermifolia, Sarcophyton glaucum, Sideritis montana, Tagetes minuta, Teucrium leucocladum, Teucrium scorodonia, Toona ciliata, Virola surinamensis, Vitex agnus-castus and Vitex negundo. Viridiflorol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.0909    2.3161    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822    2.1121   -0.0028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9197    2.4814   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    1.2080   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    0.0695   -1.1550 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2419    0.7043   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7604   -0.0310    0.8347 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0581   -1.4342    0.7283 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6190   -2.1491   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781   -2.3280   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -1.0125   -0.5712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2922   -0.7208    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -1.2646   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -0.5502    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -0.4190    2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -0.1250   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    3.3321    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635    2.4150    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    1.6206    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    2.7799    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    2.6645   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    3.3407   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    1.2141   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    1.2020   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -0.3428   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.8808   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    0.3765    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -2.0690    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -1.7212   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -3.1864   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -2.8217    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542   -3.0661   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.6926    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -1.5841    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    0.1651    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -2.2122   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020    0.6691    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -0.9723    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -0.7357    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -0.5708   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    0.9550   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.4972   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 11  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2  6  1  0
  6  7  1  0
  7 14  1  0
 14 15  1  0
 14 16  1  0
  7  8  1  0
 14  8  1  0
  6  5  1  0
  8 28  1  1
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
  5 25  1  6
  4 23  1  0
  4 24  1  0
  3 21  1  0
  3 22  1  0
  2 20  1  1
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 26  1  6
  7 27  1  1
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END


  Mrv1652307301920022D          

 21 23  0  0  1  0            999 V2000
    1.7689    2.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528   -0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    1.9475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8983    0.6149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0545    0.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4536    1.3098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6331    1.3955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1655    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.1660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7313   -0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.1731    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
  9  1  1  6  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15  4  1  6  0  0  0
 15  8  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
  9 17  1  1  0  0  0
 10 18  1  1  0  0  0
 11 19  1  6  0  0  0
 12 20  1  1  0  0  0
 13 21  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0279349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]3([H])CC[C@@]([H])(C)[C@@]3([H])[C@]1([H])C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1

> <INCHI_KEY>
AYXPYQRXGNDJFU-IMNVLQEYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.412845427056652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1aS,1bS,2R,4aS,5S,7aR)-1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-5-ol

> <JCHEM_LOGP>
3.1785024189999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5138122997029483

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.60000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1aS,1bS,2R,4aS,5S,7aR)-1,1,2,5-tetramethyl-octahydro-1aH-cyclopropa[e]azulen-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       3.302   5.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.842   2.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.187   4.526   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.579  -0.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.125   3.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.034   1.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.287  -0.022   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.597  -0.830   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.691   3.635   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.543   1.148   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.102   1.507   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.713   2.445   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.182   2.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.309   2.991   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.047  -0.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.232  -1.839   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0       2.186   3.966   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       4.592   0.020   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      -1.409   1.208   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.905   1.134   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.667   4.056   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    8   11                                                       
CONECT    8    7   15                                                       
CONECT    9    1    5   12   17                                             
CONECT   10    6   12   15   18                                             
CONECT   11    7   13   14   19                                             
CONECT   12    9   10   13   20                                             
CONECT   13   11   12   14   21                                             
CONECT   14    2    3   11   13                                             
CONECT   15    4    8   10   16                                             
CONECT   16   15                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Value	Source
(1AR,4S,4as,7R,7as,7BS)-1,1,4,7-tetramethyldecahydro-1H-cyclopropa(e)azulen-4-ol	MeSH

Chemical Formula

C₁₅H₂₆O

Average Mass

222.3720 Da

Monoisotopic Mass

222.19837 Da

IUPAC Name

(1aS,1bS,2R,4aS,5S,7aR)-1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-5-ol

Traditional Name

(1aS,1bS,2R,4aS,5S,7aR)-1,1,2,5-tetramethyl-octahydro-1aH-cyclopropa[e]azulen-5-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@](C)(O)[C@@]3([H])CC[C@@]([H])(C)[C@@]3([H])[C@]1([H])C2(C)C

InChI Identifier

InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1

InChI Key

AYXPYQRXGNDJFU-IMNVLQEYSA-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
Actinodium cunninghamii	LOTUS Database	35616633
Aglaia silvestris	LOTUS Database	35616633
Ajuga chamaepitys	LOTUS Database	35616633
Aloysia citrodora	LOTUS Database	35616633
Austrobaileya scandens	LOTUS Database	35616633
Austromyrtus dulcis	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Bazzania japonica	LOTUS Database	35616633
Bazzania trilobata	LOTUS Database	35616633
Bouchardatia neurococca	LOTUS Database	35616633
Callicarpa japonica	LOTUS Database	35616633
Callistemon linearis	LOTUS Database	35616633
Calypogeia muelleriana	LOTUS Database	35616633
Cantinoa mutabilis	LOTUS Database	35616633
Chromolaena odorata	LOTUS Database	35616633
Cinnamomum parthenoxylon	LOTUS Database	35616633
Cistus incanus	LOTUS Database	35616633
Conocephalum conicum	LOTUS Database	35616633
Curcuma pierreana	LOTUS Database	35616633
Dacrydium nausoriense	LOTUS Database	35616633
Eucalyptus approximans	LOTUS Database	35616633
Eucalyptus bridgesiana	LOTUS Database	35616633
Eucalyptus cloeziana	LOTUS Database	35616633
Eucalyptus dealbata	LOTUS Database	35616633
Eucalyptus pulverulenta	LOTUS Database	35616633
Eucalyptus radiata	LOTUS Database	35616633
Flourensia cernua	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Helichrysum italicum	LOTUS Database	35616633
Helichrysum stoechas	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Kunzea salina	LOTUS Database	35616633
Kunzea sinclairii	LOTUS Database	35616633
Lavandula stoechas	LOTUS Database	35616633
Lepechinia chamaedryoides	LOTUS Database	35616633
Lepechinia floribunda	LOTUS Database	35616633
Lepidozia fauriana	LOTUS Database	35616633
Melaleuca alternifolia	LOTUS Database	35616633
Melaleuca leucadendra	LOTUS Database	35616633
Melaleuca quinquenervia	LOTUS Database	35616633
Mentha piperita	LOTUS Database	35616633
Mentha pulegium	LOTUS Database	35616633
Osbornia octodonta	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Peperomia galioides	LOTUS Database	35616633
Piper aduncum	LOTUS Database	35616633
Piper arboreum	LOTUS Database	35616633
Piper rusbyi	LOTUS Database	35616633
Psiadia altissima	LOTUS Database	35616633
Rhododendron mucronulatum	LOTUS Database	35616633
Salvia absconditiflora	LOTUS Database	35616633
Salvia caespitosa	LOTUS Database	35616633
Salvia officinalis	LOTUS Database	35616633
Salvia syriaca	LOTUS Database	35616633
Salvia vermifolia	LOTUS Database	35616633
Sarcophyton glaucum	LOTUS Database	35616633
Sideritis montana	LOTUS Database	35616633
Tagetes minuta	LOTUS Database	35616633
Teucrium leucocladum	LOTUS Database	35616633
Teucrium scorodonia	LOTUS Database	35616633
Toona ciliata	LOTUS Database	35616633
Virola surinamensis	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633
Vitex negundo	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

5,10-cycloaromadendrane sesquiterpenoids

Alternative Parents

Substituents

5,10-cycloaromadendrane sesquiterpenoid
Guaiane 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	3.18	ChemAxon
pKa (Strongest Basic)	-0.51	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	0	ChemAxon
Refractivity	66.6 m³·mol⁻¹	ChemAxon
Polarizability	27.41 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

FDB015568

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Viridiflorol

METLIN ID

Not Available

PubChem Compound

11996452

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (+)-ledol (NP0279349)

MOL for NP0279349 ((+)-ledol)

3D MOL for NP0279349 ((+)-ledol)

3D SDF for NP0279349 ((+)-ledol)

3D-SDF for NP0279349 ((+)-ledol)

PDB for NP0279349 ((+)-ledol)

3D PDB for NP0279349 ((+)-ledol)

SMILES for NP0279349 ((+)-ledol)

INCHI for NP0279349 ((+)-ledol)

Structure for NP0279349 ((+)-ledol)

3D Structure for NP0279349 ((+)-ledol)