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Showing NP-Card for Garjasmin (NP0138772)

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Record Information
Version2.0
Created at2022-06-29 18:35:28 UTC
Updated at2022-06-29 18:35:28 UTC
NP-MRD IDNP0138772
Secondary Accession NumbersNone
Natural Product Identification
Common NameGarjasmin
DescriptionGarjasmin belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Garjasmin is found in Viburnum cylindricum. Based on a literature review very few articles have been published on Garjasmin.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138772 (Garjasmin)


  Mrv1652306292220352D          

 16 18  0  0  1  0            999 V2000
    5.4359   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -1.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -2.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345    0.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    0.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0025   -0.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6278   -1.0935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3093   -1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -0.9838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6721   -0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -1.4123    0.0000 O   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  1  0  0  0
 13 16  1  6  0  0  0
M  END
Download

3D MOL for NP0138772 (Garjasmin)

     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.1945    0.9115    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    1.0954    0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    0.0793   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -1.0868   -0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.4105   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    1.6751   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    1.9851   -1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    1.1305   -0.6934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2122    1.3408    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    0.2526    1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.9263    0.4684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2429   -1.3258    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -2.0247    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.8720   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.6257   -1.1741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7056   -0.3051   -0.9201 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7550    0.4841   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836    0.1882    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319    1.8792    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    2.4484   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    1.4507   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    0.3776    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.0795    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -0.5035    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -2.8607    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -2.5815   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.8750   -2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -0.8014   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15  5  1  0
 16  8  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  8 21  1  6
 10 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  6
 16 28  1  6
M  END
Download

3D SDF for NP0138772 (Garjasmin)


  Mrv1652306292220352D          

 16 18  0  0  1  0            999 V2000
    5.4359   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -1.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -2.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345    0.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    0.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0025   -0.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6278   -1.0935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3093   -1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -0.9838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6721   -0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -1.4123    0.0000 O   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  1  0  0  0
 13 16  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0138772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CO[C@@H]2OC[C@]3(O)C=C[C@H]1[C@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O5/c1-14-9(12)7-4-15-10-8-6(7)2-3-11(8,13)5-16-10/h2-4,6,8,10,13H,5H2,1H3/t6-,8-,10-,11-/m1/s1

> <INCHI_KEY>
PYJMOWDBOPKFBI-SSQAQTMGSA-N

> <FORMULA>
C11H12O5

> <MOLECULAR_WEIGHT>
224.212

> <EXACT_MASS>
224.068473486

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.290178365331407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.0^{4,11}]undeca-5,8-diene-8-carboxylate

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.019152583333334

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.221282006192556

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5768112504913745

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
53.8631

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.0^{4,11}]undeca-5,8-diene-8-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0138772 (Garjasmin)

Download
PDB for NP0138772 (Garjasmin)
HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      10.147  -3.033   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.980  -2.028   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.526  -2.537   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.240  -4.050   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.359  -1.532   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.645  -0.019   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.478   0.985   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.024   0.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.738  -1.037   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.905  -2.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.311  -3.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.776  -3.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.422  -1.836   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.255  -0.832   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.849   0.589   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.106  -2.636   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14   16                                             
CONECT   14   13   15                                                       
CONECT   15   14    8                                                       
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

Download
3D PDB for NP0138772 (Garjasmin)
Download
SMILES for NP0138772 (Garjasmin)
COC(=O)C1=CO[C@@H]2OC[C@]3(O)C=C[C@H]1[C@H]23
Download
INCHI for NP0138772 (Garjasmin)
InChI=1S/C11H12O5/c1-14-9(12)7-4-15-10-8-6(7)2-3-11(8,13)5-16-10/h2-4,6,8,10,13H,5H2,1H3/t6-,8-,10-,11-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H12O5
Average Mass224.2120 Da
Monoisotopic Mass224.06847 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number144868-43-9
SMILES
COC(=O)C1=CO[C@@H]2OC[C@]3(O)C=C[C@H]1[C@H]23
InChI Identifier
InChI=1S/C11H12O5/c1-14-9(12)7-4-15-10-8-6(7)2-3-11(8,13)5-16-10/h2-4,6,8,10,13H,5H2,1H3/t6-,8-,10-,11-/m1/s1
InChI KeyPYJMOWDBOPKFBI-SSQAQTMGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Viburnum cylindricumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentIridoids and derivatives  
Alternative Parents
Substituents
  • Iridoid-skeleton
    • 

  • Furopyran
    • 

  • Pyran
    • 

  • Furan
    • 

  • Oxolane
    • 

  • Tertiary alcohol
    • 

  • Methyl ester
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Vinylogous ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9313874  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11138761  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available