NP-MRD: Showing NP-Card for α-ylangene (NP0316115)

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Record Information

Version

1.0

Created at

2022-09-11 15:05:53 UTC

Updated at

2022-09-11 15:05:54 UTC

NP-MRD ID

NP0316115

Secondary Accession Numbers

None

Natural Product Identification

Common Name

α-ylangene

Description

Alpha-Ylangene, also known as α-ylangene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. α-ylangene is found in Abies nordmanniana, Abies sibirica, Achyrospermum africanum, Asarum macranthum, Bellis perennis, Cananga odorata, Cinnamomum verum, Cistus incanus, Curcuma pierreana, Daniellia oliveri, Hamamelis virginiana, Humulus lupulus, Hypericum dyeri, Juniperus oxycedrus, Larix gmelinii, Larix kaempferi, Larix sibirica, Lepidozia fauriana, Leplaea cedrata, Leptospermum scoparium, Pelargonium quercifolium, Picea glehnii, Pinus sylvestris, Polygala senega, Psiadia altissima, Salvia absconditiflora, Salvia sclarea, Salvia syriaca, Santolina chamaecyparissus, Scapania undulata, Solanum tuberosum, Solidago canadensis, Vitex negundo, Xylopia aethiopica, Zea mays and Zingiber officinale. Based on a literature review very few articles have been published on alpha-Ylangene.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          2D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.2500    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384    1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361    3.7405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919    1.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    3.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388   -0.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -2.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -3.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    0.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    2.9918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -0.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923    0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537    2.4135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -0.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    4.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    2.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    3.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    3.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    3.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504    2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    1.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    2.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
  8  7  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 15  1  0
 15  6  1  0
  6  7  1  0
 15 13  1  0
  6  5  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
  8 25  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
  7 24  1  6
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
  5 22  1  6
  4 20  1  0
  4 21  1  0
  3 19  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
 15 39  1  6
  6 23  1  6
M  END


  Mrv1652309112217052D          

 15 17  0  0  1  0            999 V2000
    0.4333   -1.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    0.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4476   -0.7151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3039   -0.7995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7297   -1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -0.0942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9179   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -0.8298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15  2  1  1  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316115

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1CC[C@@]2(C)[C@H]3CC=C(C)[C@@H]2[C@H]13

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1

> <INCHI_KEY>
VLXDPFLIRFYIME-KHMAMNHCSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,6S,7R,8R)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene

> <JCHEM_LOGP>
4.0881301626666655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
65.7679

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,7R,8R)-8-isopropyl-1,3-dimethyltricyclo[4.4.0.0^{2,7}]dec-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.809  -2.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.726  -1.466   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197  -0.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.258   1.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.750   0.579   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.569  -1.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.167  -1.492   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.962  -2.811   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.502  -2.783   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.217  -4.159   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.741  -0.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.562   1.042   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.300  -0.176   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.447  -1.204   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.238  -1.549   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

View in JSmol

Synonyms

Value	Source
a-Ylangene	Generator
Α-ylangene	Generator

Chemical Formula

C₁₅H₂₄

Average Mass

204.3570 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CC[C@@]2(C)[C@H]3CC=C(C)[C@@H]2[C@H]13

InChI Identifier

InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1

InChI Key

VLXDPFLIRFYIME-KHMAMNHCSA-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 nordmanniana	LOTUS Database	35616633
Abies sibirica	LOTUS Database	35616633
Achyrospermum africanum	LOTUS Database	35616633
Asarum macranthum	LOTUS Database	35616633
Bellis perennis	LOTUS Database	35616633
Cananga odorata	LOTUS Database	35616633
Cinnamomum verum	LOTUS Database	35616633
Cistus incanus	LOTUS Database	35616633
Curcuma pierreana	LOTUS Database	35616633
Daniellia oliveri	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Hypericum dyeri	LOTUS Database	35616633
Juniperus oxycedrus	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix kaempferi	LOTUS Database	35616633
Larix sibirica	LOTUS Database	35616633
Lepidozia fauriana	LOTUS Database	35616633
Leplaea cedrata	LOTUS Database	35616633
Leptospermum scoparium	LOTUS Database	35616633
Pelargonium quercifolium	LOTUS Database	35616633
Picea glehnii	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Polygala senega	LOTUS Database	35616633
Psiadia altissima	LOTUS Database	35616633
Salvia absconditiflora	LOTUS Database	35616633
Salvia sclarea	LOTUS Database	35616633
Salvia syriaca	LOTUS Database	35616633
Santolina chamaecyparissus	LOTUS Database	35616633
Scapania undulata	LOTUS Database	35616633
Solanum tuberosum	LOTUS Database	35616633
Solidago canadensis	LOTUS Database	35616633
Vitex negundo	LOTUS Database	35616633
Xylopia aethiopica	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633
Zingiber officinale	LOTUS Database	35616633

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

Copaane sesquiterpenoid
Sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00003203

Chemspider ID

65323122

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101607926

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for α-ylangene (NP0316115)

MOL for NP0316115 (α-ylangene)

3D MOL for NP0316115 (α-ylangene)

3D SDF for NP0316115 (α-ylangene)

3D-SDF for NP0316115 (α-ylangene)

PDB for NP0316115 (α-ylangene)

3D PDB for NP0316115 (α-ylangene)

SMILES for NP0316115 (α-ylangene)

INCHI for NP0316115 (α-ylangene)

Structure for NP0316115 (α-ylangene)

3D Structure for NP0316115 (α-ylangene)