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Showing NP-Card for Adoxosidic acid (NP0057392)

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Record Information
Version2.0
Created at2022-04-28 02:50:34 UTC
Updated at2022-04-28 02:50:34 UTC
NP-MRD IDNP0057392
Secondary Accession NumbersNone
Natural Product Identification
Common NameAdoxosidic acid
DescriptionRothrockene belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Adoxosidic acid is found in Artemisia rothrockii, Artemisia tridentata, Castilleja integra, Forsythia europaea Degen & Baldacci, Forsythia suspensa (Thunb.) Vahl. , Forsythia viridissima Lindl. and Fouquieria columnaris. Based on a literature review very few articles have been published on Rothrockene.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0057392 (Adoxosidic acid)


  Mrv1652304282204502D          

 10 10  0  0  1  0            999 V2000
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    0.9993    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
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0057392 (Adoxosidic acid)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.2043   -0.5235    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -0.0792    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    0.0708   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    0.2656    0.7220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4998    0.9630   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   -0.4449   -0.0820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2785   -0.6794    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -0.2338   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -0.5180    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.5643   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -0.6434    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -0.7743    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    1.1052   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -0.1192   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -0.6454   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    0.5657    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    1.1029   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    1.8144   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -1.2272   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -1.2628    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -0.3409    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -1.5469    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    0.1613    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206    0.3532   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    1.6589   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    0.4133   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
  8  7  2  3
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  4  6  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
  7 20  1  0
  6 19  1  6
  5 17  1  0
  5 18  1  0
  4 16  1  1
  3 13  1  0
  3 14  1  0
  3 15  1  0
  1 11  1  0
  1 12  1  0
M  END
Download

3D SDF for NP0057392 (Adoxosidic acid)


  Mrv1652304282204502D          

 10 10  0  0  1  0            999 V2000
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    0.9993    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
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057392

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7(2)5-9-6-10(9)8(3)4/h5,9-10H,3,6H2,1-2,4H3/t9-,10+/m1/s1

> <INCHI_KEY>
DEFOFCJWKJRAGJ-ZJUUUORDSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.6937741667189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R)-1-(2-methylprop-1-en-1-yl)-2-(prop-1-en-2-yl)cyclopropane

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.0622630830000004

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.4279

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R)-1-(2-methylprop-1-en-1-yl)-2-(prop-1-en-2-yl)cyclopropane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0057392 (Adoxosidic acid)

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PDB for NP0057392 (Adoxosidic acid)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.778   3.969   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.889   3.969   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.659  -0.445   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.993   0.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.326  -0.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.993   1.865   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    1    4                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0057392 (Adoxosidic acid)
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SMILES for NP0057392 (Adoxosidic acid)
CC(C)=C[C@@H]1C[C@H]1C(C)=C
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INCHI for NP0057392 (Adoxosidic acid)
InChI=1S/C10H16/c1-7(2)5-9-6-10(9)8(3)4/h5,9-10H,3,6H2,1-2,4H3/t9-,10+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16
Average Mass136.2380 Da
Monoisotopic Mass136.12520 Da
IUPAC Name(1S,2R)-1-(2-methylprop-1-en-1-yl)-2-(prop-1-en-2-yl)cyclopropane
Traditional Name(1S,2R)-1-(2-methylprop-1-en-1-yl)-2-(prop-1-en-2-yl)cyclopropane
CAS Registry NumberNot Available
SMILES
CC(C)=C[C@@H]1C[C@H]1C(C)=C
InChI Identifier
InChI=1S/C10H16/c1-7(2)5-9-6-10(9)8(3)4/h5,9-10H,3,6H2,1-2,4H3/t9-,10+/m1/s1
InChI KeyDEFOFCJWKJRAGJ-ZJUUUORDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artemisia rothrockiiPlant
Artemisia tridentataLOTUS Database
Castilleja integraPlant
Forsythia europaea Degen & BaldacciPlant
Forsythia suspensa (Thunb.) Vahl.Plant
Forsythia viridissima Lindl.Plant
Fouquieria columnarisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMonocyclic monoterpenoids  
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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
logP3.79ALOGPS
logP3.06ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.43 m³·mol⁻¹ChemAxon
Polarizability17.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13745740  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available