NP-MRD: Showing NP-Card for 1,1,7-trimethyl-4-methylidene-octahydro-1ah-cyclopropa[e]azulene (NP0185152)

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Record Information

Version

2.0

Created at

2022-09-04 00:28:16 UTC

Updated at

2022-09-04 00:28:16 UTC

NP-MRD ID

NP0185152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,1,7-trimethyl-4-methylidene-octahydro-1ah-cyclopropa[e]azulene

Description

(-)-Aromadendrene, also known as b-diploalbicene, 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 (-)-Aromadendrene is possibly neutral (-)-Aromadendrene is a woody tasting compound. Outside of the human body, (-)-Aromadendrene is found, on average, in the highest concentration within a few different foods, such as star anises, spearmints, and hyssops and in a lower concentration in gingers, allspices, and orange mints (-)-Aromadendrene has also been detected, but not quantified in, a few different foods, such as cloves, sweet bay, and sweet marjorams. 1,1,7-trimethyl-4-methylidene-octahydro-1ah-cyclopropa[e]azulene is found in Actinodium cunninghamii, Agathosma betulina, Alpinia chinensis, Alpinia zerumbet, Aristolochia debilis, Artemisia baldshuanica, Artemisia scoparia, Arum maculatum, Aspergillus candidus, Aster scaber, Austromyrtus dulcis, Baccharis dracunculifolia, Bellis perennis, Callistemon linearis, Cassinia uncata, Citrus aurantium, Cleistopholis patens, Conocliniopsis prasiifolia, Corymbia torelliana, Croton conduplicatus, Curcuma pierreana, Dacrydium cupressinum, Dacrydium nidulum, Elsholtzia fruticosa, Elsholtzia pilosa, Eucalyptus amplifolia, Eucalyptus apodophylla, Eucalyptus bosistoana, Eucalyptus brassiana, Eucalyptus bridgesiana, Eucalyptus caesia, Eucalyptus camaldulensis, Eucalyptus cloeziana, Eucalyptus delegatensis, Eucalyptus globulus, Eucalyptus incrassata, Eucalyptus nova-anglica, Eucalyptus ochrophloia, Eugenia uniflora, Gossypium hirsutum, Grindelia pulchella, Halocarpus biformis, Helichrysum crispum, Helichrysum italicum, Helichrysum reflexum, Helichrysum stenopterum, Helichrysum stoechas, Hexalobus crispiflorus, Humulus lupulus, Mesosphaerum suaveolens, Inula helenium, Kunzea ericoides, Kunzea salina, Laurencia dendroidea, Lepechinia floribunda, Lepidozia fauriana, Leptospermum scoparium, Lippia javanica, Lophomyrtus bullata, Melaleuca alternifolia, Melaleuca leucadendra, Mentha piperita, Metrosideros umbellata, Micromeria sinaica, Mikania cordifolia, Minthostachys andina, Nassauvia pygmaea, Origanum adanense, Osbornia octodonta, Ozothamnus obcordatus, Pelargonium endlicherianum, Pelargonium quercifolium, Perilla frutescens, Phyla dulcis, Pimenta racemosa, Piper aduncum, Piper gaudichaudianum, Piper obliquum, Piper regnellii, Piper sylvestre, Pistacia integerrima, Pseudowintera colorata, Pteronia camphorata, Ptychanthus striatus, Rhanterium epapposum, Rhaponticum carthamoides, Rhododendron groenlandicum, Salvia absconditiflora, Salvia coccinea, Salvia cuspidata, Salvia dorisiana, Salvia sclarea, Santolina corsica, Sarcophyton ehrenbergi, Senecio crassissimus, Shorea robusta, Sideritis chamaedryfolia, Sideritis tragoriganum, Solanum stuckertii, Solanum tuberosum, Solidago canadensis, Sphaerococcus coronopifolius, Tamarindus indica, Teucrium oxylepis, Teucrium polium, Thulinella chrysantha, Thymus broussonetii, Thymus vulgaris, Toona ciliata, Tritomaria quinquedentata, Valeriana officinalis, Xanthium strumarium, Zanthoxylum bungeanum and Zanthoxylum zanthoxyloides. This could make (-)-aromadendrene a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.5161    2.3347    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    1.7648    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    2.6439    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    2.0128   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    0.9850    0.7736 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7546   -0.2917    0.6672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2111   -0.4418   -0.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8034   -1.8661   -0.3149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3683   -2.3214   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.6652    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -0.3641    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.3826   -0.4550 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2279   -0.2297    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.8355    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -0.2853   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    1.7673    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    3.3584    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    3.6530   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    2.7567    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    2.7805   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    1.5211   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903    1.4311    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -0.7714    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -0.4625   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -2.5551    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -1.8688   -2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742   -2.1651   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -3.4366   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -2.4568    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -1.6655    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -0.5195   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199    0.1758    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    0.4822   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -1.1675    2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -0.0825    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -1.7234    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083    0.2095   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    0.2403   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -1.3245   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  5 13  1  0
 13 14  1  0
 13 15  1  0
  7  8  1  0
 13  6  1  0
  2 12  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
  8 25  1  1
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  6
  7 24  1  6
  6 23  1  1
  5 22  1  1
  4 20  1  0
  4 21  1  0
  3 18  1  0
  3 19  1  0
  1 16  1  0
  1 17  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

Aromadendrene
  Mrv1572001071617112D          

 15 17  0  0  0  0            999 V2000
    1.3616    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -1.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    1.6090    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
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C1C1C(CCC2=C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3

> <INCHI_KEY>
ITYNGVSTWVVPIC-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.92684761829333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulene

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.1460638329999995

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
64.6954

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2-trimethyl-5-methylidene-octahydro-1aH-cyclopropa[e]azulene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Aromadendrene                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       2.542   2.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.079   0.847   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.003  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.079  -1.617   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.539  -1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.539   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.539   1.309   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.079   1.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.695  -0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.079  -1.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.539  -2.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.231  -3.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.692   3.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.617   2.387   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.003   3.003   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    2    5    7                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    7    8   13   15                                             
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

View in JSmol

Synonyms

Value	Source
(-)-10(14)-Aromadendrene	HMDB
b-Diploalbicene	HMDB
beta-Diploalbicene	HMDB
Aromadendrene	MeSH

Chemical Formula

C₁₅H₂₄

Average Mass

204.3570 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulene

Traditional Name

1,1,2-trimethyl-5-methylidene-octahydro-1aH-cyclopropa[e]azulene

CAS Registry Number

Not Available

SMILES

CC1CCC2C1C1C(CCC2=C)C1(C)C

InChI Identifier

InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3

InChI Key

ITYNGVSTWVVPIC-UHFFFAOYSA-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
Agathosma betulina	LOTUS Database	35616633
Alpinia chinensis	LOTUS Database	35616633
Alpinia zerumbet	LOTUS Database	35616633
Aristolochia debilis	LOTUS Database	35616633
Artemisia baldshuanica	LOTUS Database	35616633
Artemisia scoparia	LOTUS Database	35616633
Arum maculatum	LOTUS Database	35616633
Aspergillus candidus	LOTUS Database	35616633
Aster scaber	LOTUS Database	35616633
Austromyrtus dulcis	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Bellis perennis	LOTUS Database	35616633
Callistemon linearis	LOTUS Database	35616633
Cassinia uncata	LOTUS Database	35616633
Citrus aurantium	LOTUS Database	35616633
Cleistopholis patens	LOTUS Database	35616633
Conocliniopsis prasiifolia	LOTUS Database	35616633
Corymbia torelliana	LOTUS Database	35616633
Croton conduplicatus	LOTUS Database	35616633
Curcuma pierreana	LOTUS Database	35616633
Dacrydium cupressinum	LOTUS Database	35616633
Dacrydium nidulum	LOTUS Database	35616633
Elsholtzia fruticosa	LOTUS Database	35616633
Elsholtzia pilosa	LOTUS Database	35616633
Eucalyptus amplifolia	LOTUS Database	35616633
Eucalyptus apodophylla	LOTUS Database	35616633
Eucalyptus bosistoana	LOTUS Database	35616633
Eucalyptus brassiana	LOTUS Database	35616633
Eucalyptus bridgesiana	LOTUS Database	35616633
Eucalyptus caesia	LOTUS Database	35616633
Eucalyptus camaldulensis	LOTUS Database	35616633
Eucalyptus cloeziana	LOTUS Database	35616633
Eucalyptus delegatensis	LOTUS Database	35616633
Eucalyptus globulus	LOTUS Database	35616633
Eucalyptus incrassata	LOTUS Database	35616633
Eucalyptus nova-anglica	LOTUS Database	35616633
Eucalyptus ochrophloia	LOTUS Database	35616633
Eugenia uniflora	LOTUS Database	35616633
Gossypium hirsutum	LOTUS Database	35616633
Grindelia pulchella	LOTUS Database	35616633
Halocarpus biformis	LOTUS Database	35616633
Helichrysum crispum	LOTUS Database	35616633
Helichrysum italicum	LOTUS Database	35616633
Helichrysum reflexum	LOTUS Database	35616633
Helichrysum stenopterum	LOTUS Database	35616633
Helichrysum stoechas	LOTUS Database	35616633
Hexalobus crispiflorus	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Hyptis suaveolens	LOTUS Database	35616633
Inula helenium	LOTUS Database	35616633
Kunzea ericoides	LOTUS Database	35616633
Kunzea salina	LOTUS Database	35616633
Laurencia dendroidea	LOTUS Database	35616633
Lepechinia floribunda	LOTUS Database	35616633
Lepidozia fauriana	LOTUS Database	35616633
Leptospermum scoparium	LOTUS Database	35616633
Lippia javanica	LOTUS Database	35616633
Lophomyrtus bullata	LOTUS Database	35616633
Melaleuca alternifolia	LOTUS Database	35616633
Melaleuca leucadendra	LOTUS Database	35616633
Mentha piperita	LOTUS Database	35616633
Metrosideros umbellata	LOTUS Database	35616633
Micromeria sinaica	LOTUS Database	35616633
Mikania cordifolia	LOTUS Database	35616633
Minthostachys andina	LOTUS Database	35616633
Nassauvia pygmaea	LOTUS Database	35616633
Origanum adanense	LOTUS Database	35616633
Osbornia octodonta	LOTUS Database	35616633
Ozothamnus obcordatus	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Pelargonium quercifolium	LOTUS Database	35616633
Perilla frutescens	LOTUS Database	35616633
Phyla dulcis	LOTUS Database	35616633
Pimenta racemosa	LOTUS Database	35616633
Piper aduncum	LOTUS Database	35616633
Piper gaudichaudianum	LOTUS Database	35616633
Piper obliquum	LOTUS Database	35616633
Piper regnellii	LOTUS Database	35616633
Piper sylvestre	LOTUS Database	35616633
Pistacia integerrima	LOTUS Database	35616633
Pseudowintera colorata	LOTUS Database	35616633
Pteronia camphorata	LOTUS Database	35616633
Ptychanthus striatus	LOTUS Database	35616633
Rhanterium epapposum	LOTUS Database	35616633
Rhaponticum carthamoides	LOTUS Database	35616633
Rhododendron groenlandicum	LOTUS Database	35616633
Salvia absconditiflora	LOTUS Database	35616633
Salvia coccinea	LOTUS Database	35616633
Salvia cuspidata	LOTUS Database	35616633
Salvia dorisiana	LOTUS Database	35616633
Salvia sclarea	LOTUS Database	35616633
Santolina corsica	LOTUS Database	35616633
Sarcophyton ehrenbergi	LOTUS Database	35616633
Senecio crassissimus	LOTUS Database	35616633
Shorea robusta	LOTUS Database	35616633
Sideritis chamaedrifolia	LOTUS Database	35616633
Sideritis tragoriganum	LOTUS Database	35616633
Solanum stuckertii	LOTUS Database	35616633
Solanum tuberosum	LOTUS Database	35616633
Solidago canadensis	LOTUS Database	35616633
Sphaerococcus coronopifolius	LOTUS Database	35616633
Tamarindus indica	LOTUS Database	35616633
Teucrium oxylepis	LOTUS Database	35616633
Teucrium polium	LOTUS Database	35616633
Thulinella chrysantha	LOTUS Database	35616633
Thymus broussonetii	LOTUS Database	35616633
Thymus vulgaris	LOTUS Database	35616633
Toona ciliata	LOTUS Database	35616633
Trilophozia quinquedentata	LOTUS Database	35616633
Valeriana officinalis	LOTUS Database	35616633
Xanthium strumarium	LOTUS Database	35616633
Zanthoxylum bungeanum	LOTUS Database	35616633
Zanthoxylum zanthoxyloides	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
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
logP	3.7	ALOGPS
logP	4.15	ChemAxon
logS	-4.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	64.7 m³·mol⁻¹	ChemAxon
Polarizability	25.93 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

HMDB0036418

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015302

KNApSAcK ID

C00021229

Chemspider ID

82490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91354

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,1,7-trimethyl-4-methylidene-octahydro-1ah-cyclopropa[e]azulene (NP0185152)

MOL for NP0185152 (1,1,7-trimethyl-4-methylidene-octahydro-1ah-cyclopropa[e]azulene)

3D MOL for NP0185152 (1,1,7-trimethyl-4-methylidene-octahydro-1ah-cyclopropa[e]azulene)

3D SDF for NP0185152 (1,1,7-trimethyl-4-methylidene-octahydro-1ah-cyclopropa[e]azulene)

3D-SDF for NP0185152 (1,1,7-trimethyl-4-methylidene-octahydro-1ah-cyclopropa[e]azulene)

PDB for NP0185152 (1,1,7-trimethyl-4-methylidene-octahydro-1ah-cyclopropa[e]azulene)

3D PDB for NP0185152 (1,1,7-trimethyl-4-methylidene-octahydro-1ah-cyclopropa[e]azulene)

SMILES for NP0185152 (1,1,7-trimethyl-4-methylidene-octahydro-1ah-cyclopropa[e]azulene)

INCHI for NP0185152 (1,1,7-trimethyl-4-methylidene-octahydro-1ah-cyclopropa[e]azulene)

Structure for NP0185152 (1,1,7-trimethyl-4-methylidene-octahydro-1ah-cyclopropa[e]azulene)

3D Structure for NP0185152 (1,1,7-trimethyl-4-methylidene-octahydro-1ah-cyclopropa[e]azulene)