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Showing NP-Card for 3,4-Dihydrocadalene (NP0048511)

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Record Information
Version2.0
Created at2022-03-17 20:57:37 UTC
Updated at2022-03-17 20:57:37 UTC
NP-MRD IDNP0048511
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4-Dihydrocadalene
Description3,4-Dihydrocadalene, also known as (e)-calacorene or alpha-corocalen, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3,4-Dihydrocadalene is possibly neutral. 3,4-Dihydrocadalene is a woody tasting compound. Outside of the human body, 3,4-Dihydrocadalene has been detected, but not quantified in, several different foods, such as alcoholic beverages, cloves, herbs and spices, root vegetables, and rosemaries. 3,4-Dihydrocadalene is found in Aristolochia elegans, Aster scaber, Baccharis dracunculifolia, Bazzania japonica, Bazzania trilobata, Bupleurum acutifolium, Calypogeia muelleriana, Cassinia laevis, Centaurea sessilis, Cinnamomum burmannii, Cinnamomum camphora, Cinnamomum illicioides, Cistus creticus, Cistus incanus, Cleistopholis patens, Cryptomeria japonica, Cymbopogon martinii, Daniellia oliveri, Entandrophragma cylindricum, Eucalyptus nova-anglica, Eucalyptus porosa, Eucalyptus stoatei, Acca sellowiana, Hamamelis virginiana, Hedychium spicatum, Hexalobus crispiflorus, Juniperus, Juniperus oxycedrus, Juniperus sp. , Lantana camara, Larix gmelinii, Larix kaempferi, Larix sibirica, Lentinellus cochleatus, Liquidambar styraciflua, Lophocolea heterophylla, Melaleuca leucadendra L. , Pelargonium quercifolium, Petasites albus , Picea glehnii, Picea koraiensis, Pimenta dioica, Pinus pumila, Piper obliquum, Platostoma africanum, Psiadia altissima, Rhaponticum carthamoides , Schinus molle, Sequoiadendron giganteum, Sideritis tragoriganum, Stevia rebaudiana, Swertia japonica, Tagetes lucida, Tanacetum macrophyllum, Teucrium scorodonia, Tipuana tipu, Uvaria chamae, Chrysopogon zizanioides and Xylopia parviflora . This could make 3,4-dihydrocadalene a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048511 (3,4-Dihydrocadalene)


  Mrv0541 05061309092D          

 15 16  0  0  0  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   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
    0.7145    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  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  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
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3D MOL for NP0048511 (3,4-Dihydrocadalene)

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3D SDF for NP0048511 (3,4-Dihydrocadalene)

  Mrv0541 05061309092D          

 15 16  0  0  0  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   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
    0.7145    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  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  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0048511

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CC=C(C)C2=C1C=C(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3

> <INCHI_KEY>
CUUMXRBKJIDIAY-UHFFFAOYSA-N

> <FORMULA>
C15H20

> <MOLECULAR_WEIGHT>
200.3193

> <EXACT_MASS>
200.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.17285189433507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
4.977701217333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
67.6782

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropyl-1,6-dimethyl-3,4-dihydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048511 (3,4-Dihydrocadalene)
Download
PDB for NP0048511 (3,4-Dihydrocadalene)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    5   14                                                       
CONECT    8    6   13                                                       
CONECT    9   11   15                                                       
CONECT   10    1    2   13                                                  
CONECT   11    3    5    9                                                  
CONECT   12    4    6   14                                                  
CONECT   13    8   10   15                                                  
CONECT   14    7   12   15                                                  
CONECT   15    9   13   14                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0048511 (3,4-Dihydrocadalene)
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SMILES for NP0048511 (3,4-Dihydrocadalene)
CC(C)C1CC=C(C)C2=C1C=C(C)C=C2
Download
INCHI for NP0048511 (3,4-Dihydrocadalene)
InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3
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View in JSmol
Synonyms
ValueSource
(e)-CalacoreneHMDB
1,2-Dihydro-1-isopropyl-4,7-dimethylnaphthaleneHMDB
1,2-Dihydro-4,7-dimethyl-1-(1-methylethyl)naphthalene, 9ciHMDB
7,8-DihydrocadaleneHMDB
alpha-CalacoreneHMDB
alpha-ColocareneHMDB
alpha-CorocalenHMDB
alpha-CorocaleneHMDB
CalacoreneHMDB
Chemical FormulaC15H20
Average Mass200.3193 Da
Monoisotopic Mass200.15650 Da
IUPAC Name4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene
Traditional Name4-isopropyl-1,6-dimethyl-3,4-dihydronaphthalene
CAS Registry Number21391-99-1
SMILES
CC(C)C1CC=C(C)C2=C1C=C(C)C=C2
InChI Identifier
InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3
InChI KeyCUUMXRBKJIDIAY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aristolochia elegansLOTUS Database
Aster scaberLOTUS Database
Baccharis dracunculifoliaLOTUS Database
Bazzania japonicaLOTUS Database
Bazzania trilobataLOTUS Database
Bupleurum acutifoliumLOTUS Database
Calypogeia muellerianaLOTUS Database
Cassinia laevisLOTUS Database
Centaurea sessilisPlant
Cinnamomum burmanniLOTUS Database
Cinnamomum camphoraLOTUS Database
Cinnamomum illicioidesPlant
Cistus creticusPlant
Cistus incanusLOTUS Database
Cleistopholis patensLOTUS Database
Cryptomeria japonicaLOTUS Database
Cymbopogon martiniiLOTUS Database
Daniellia oliveriLOTUS Database
Entandrophragma cylindricumLOTUS Database
Eucalyptus nova-anglicaLOTUS Database
Eucalyptus porosaLOTUS Database
Eucalyptus stoateiLOTUS Database
Feijoa sellowianaPlant
Hamamelis virginianaLOTUS Database
Hedychium spicatumLOTUS Database
Hexalobus crispiflorusLOTUS Database
Juniperus-
Juniperus oxycedrusLOTUS Database
Juniperus sp.Plant
Lantana camaraLOTUS Database
Larix gmeliniLOTUS Database
Larix kaempferiLOTUS Database
Larix sibiricaLOTUS Database
Lentinellus cochleatusLOTUS Database
Liquidambar styracifluaLOTUS Database
Lophocolea heterophyllaLOTUS Database
Melaleuca leucadendra L.Plant
Pelargonium quercifoliumLOTUS Database
Petasites albusPlant
Picea glehniiLOTUS Database
Picea koraiensisLOTUS Database
Pimenta dioicaLOTUS Database
Pinus pumilaLOTUS Database
Piper obliquumLOTUS Database
Platostoma africanumLOTUS Database
Psiadia altissimaLOTUS Database
Rhaponticum carthamoidesPlant
Salvia rosmarinusFooDB
Schinus molleLOTUS Database
Sequoiadendron giganteumLOTUS Database
Sideritis tragoriganumLOTUS Database
Stevia rebaudianaLOTUS Database
Swertia japonicaLOTUS Database
Syzygium aromaticumFooDB
Tagetes lucidaLOTUS Database
Tanacetum macrophyllumPlant
Teucrium scorodoniaLOTUS Database
Tipuana tipuPlant
Uvaria chamaeLOTUS Database
Vetiveria zizanioidesLOTUS Database
Xylopia parvifloraPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Sesquiterpenoid
    • 

  • Cadinane sesquiterpenoid
    • 

  • Naphthalene
    • 

  • Benzenoid
    • 

  • Aromatic hydrocarbon
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Polycyclic hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.47ALOGPS
logP4.98ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.68 m³·mol⁻¹ChemAxon
Polarizability25.17 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036453  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015342  
KNApSAcK IDC00020067  
Chemspider ID460799  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528708  
PDB IDNot Available
ChEBI ID88732  
Good Scents IDNot Available
References
General References