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Showing NP-Card for (-)-Hygroline (NP0051132)

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Record Information
Version2.0
Created at2022-04-27 22:33:06 UTC
Updated at2022-04-27 22:33:06 UTC
NP-MRD IDNP0051132
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-Hygroline
Description(-)-Hygroline, also known as hygroline, belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. (-)-Hygroline is found in Erythroxylum coca , Picea breweriana, Schizanthus grahamii, Schizanthus hookeri, Schizanthus litoralis and Sedum apoleipon. Based on a literature review very few articles have been published on (-)-Hygroline.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0051132 ((-)-Hygroline)


  Mrv1652304282200332D          

 10 10  0  0  1  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  3 10  1  0  0  0  0
M  END
Download

3D MOL for NP0051132 ((-)-Hygroline)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.7687   -0.2975    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.0735   -0.8910 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4608   -1.2614   -1.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    0.9187   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    0.5202    0.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1915    1.6303    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    1.0867   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -0.3890   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.6770    0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -1.7736    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -0.1619    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -1.3532    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.4347    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    0.3821   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -1.6667   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    0.9870   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.9236   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.5028    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    2.5447   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    1.8528    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    1.4399    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    1.4017   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -0.8635   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -0.8655    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -1.4763    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -2.5637    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -2.2021    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  1
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

3D SDF for NP0051132 ((-)-Hygroline)


  Mrv1652304282200332D          

 10 10  0  0  1  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051132

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)C[C@H]1CCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/t7-,8-/m1/s1

> <INCHI_KEY>
CWMYODFAUAJKIV-HTQZYQBOSA-N

> <FORMULA>
C8H17NO

> <MOLECULAR_WEIGHT>
143.23

> <EXACT_MASS>
143.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.16037865985708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-ol

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.44216675400000033

> <ALOGPS_LOGS>
0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.613721362892544

> <JCHEM_PKA_STRONGEST_BASIC>
9.897894296469172

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
42.7758

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-hygroline

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0051132 ((-)-Hygroline)

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PDB for NP0051132 ((-)-Hygroline)
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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.727   3.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0051132 ((-)-Hygroline)
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SMILES for NP0051132 ((-)-Hygroline)
C[C@@H](O)C[C@H]1CCCN1C
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INCHI for NP0051132 ((-)-Hygroline)
InChI=1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/t7-,8-/m1/s1
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View in JSmol
Synonyms
ValueSource
HygrolineMeSH
PseudohygrolineMeSH
Chemical FormulaC8H17NO
Average Mass143.2300 Da
Monoisotopic Mass143.13101 Da
IUPAC Name(2R)-1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-ol
Traditional Name(-)-hygroline
CAS Registry NumberNot Available
SMILES
C[C@@H](O)C[C@H]1CCCN1C
InChI Identifier
InChI=1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/t7-,8-/m1/s1
InChI KeyCWMYODFAUAJKIV-HTQZYQBOSA-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
Erythroxylum cocaPlant
Picea brewerianaLOTUS Database
Schizanthus grahamiiLOTUS Database
Schizanthus hookeriPlant
Schizanthus litoralisLOTUS Database
Sedum apoleiponLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolidines  
Sub ClassN-alkylpyrrolidines  
Direct ParentN-alkylpyrrolidines  
Alternative Parents
Substituents
  • N-alkylpyrrolidine
    • 

  • 1,3-aminoalcohol
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Secondary alcohol
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP0.82ALOGPS
logP0.44ChemAxon
logS0.41ALOGPS
pKa (Strongest Acidic)15.61ChemAxon
pKa (Strongest Basic)9.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.78 m³·mol⁻¹ChemAxon
Polarizability17.16 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 IDC00002047  
Chemspider ID391004  
KEGG Compound IDC10152  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound442642  
PDB IDNot Available
ChEBI ID93  
Good Scents IDNot Available
References
General ReferencesNot Available