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Showing metabocard for Condylocarpine N-oxide (HMDB0341145)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:19:40 UTC
Update Date2022-09-22 18:35:02 UTC
HMDB IDHMDB0341145
Secondary Accession NumbersNone
Metabolite Identification
Common NameCondylocarpine N-oxide
DescriptionCondylocarpine N-oxide belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. Based on a literature review very few articles have been published on Condylocarpine N-oxide.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341145 (Condylocarpine N-oxide)


  Mrv1652309092221582D          

 28 32  0  0  1  0            999 V2000
    0.2877   -1.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -0.6514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4875   -0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -0.8788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9813   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    0.0500    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.1517    0.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   -2.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -3.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -3.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -3.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596   -0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.7863    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  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  7 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
Download

3D MOL for HMDB0341145 (Condylocarpine N-oxide)

Download
3D SDF for HMDB0341145 (Condylocarpine N-oxide)

  Mrv1652309092221582D          

 28 32  0  0  1  0            999 V2000
    0.2877   -1.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -0.6514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4875   -0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -0.8788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9813   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    0.0500    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.1517    0.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   -2.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -3.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -3.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -3.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596   -0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.7863    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  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  7 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341145

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(C)=C1\[C@]2([H])[C@@]34CC[N@]2(=O)CCC1([H])C(C(=O)OC)=C3NC1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O3/c1-3-12-13-8-10-22(24)11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)25-2/h3-7,13,18,21H,8-11H2,1-2H3/b12-3-/t13?,18-,20-,22-/m1/s1

> <INCHI_KEY>
VSVUYWHJSOBUDT-BFPRUOFYSA-N

> <FORMULA>
C20H22N2O3

> <MOLECULAR_WEIGHT>
338.407

> <EXACT_MASS>
338.163042576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.17216205200461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,14R,17R,18Z)-18-ethylidene-14-oxo-8,14lambda5-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,9-tetraene-10-carboxylate

> <JCHEM_LOGP>
0.8062803193333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.810364573707105

> <JCHEM_PKA_STRONGEST_BASIC>
1.2115316110114551

> <JCHEM_POLAR_SURFACE_AREA>
65.21000000000001

> <JCHEM_REFRACTIVITY>
98.6526

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,14R,17R,18Z)-18-ethylidene-14-oxo-8,14lambda5-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,9-tetraene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341145 (Condylocarpine N-oxide)
Download
PDB for HMDB0341145 (Condylocarpine N-oxide)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0       0.537  -3.569   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       2.069  -3.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.459  -2.114   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.851  -2.351   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.814  -1.216   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       2.777  -0.014   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       3.268  -1.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.698  -0.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.466   0.948   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.091   0.093   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       0.283   1.518   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.486  -0.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.976  -1.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.111  -3.202   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -0.993  -4.275   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       1.591  -4.041   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.229  -5.727   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.156  -7.066   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.068  -6.647   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.468  -6.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.111  -3.281   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.560  -3.920   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.637  -2.804   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.177  -2.809   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.951  -1.477   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.185  -0.141   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.645  -0.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.871  -1.468   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6    7   10                                             
CONECT    6    5                                                            
CONECT    7    5    8   21   28                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    4   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16    7   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    7   23                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

Download
3D PDB for HMDB0341145 (Condylocarpine N-oxide)
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SMILES for HMDB0341145 (Condylocarpine N-oxide)
[H]\C(C)=C1\[C@]2([H])[C@@]34CC[N@]2(=O)CCC1([H])C(C(=O)OC)=C3NC1=CC=CC=C41
Download
INCHI for HMDB0341145 (Condylocarpine N-oxide)
InChI=1S/C20H22N2O3/c1-3-12-13-8-10-22(24)11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)25-2/h3-7,13,18,21H,8-11H2,1-2H3/b12-3-/t13?,18-,20-,22-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H22N2O3
Average Molecular Weight338.407
Monoisotopic Molecular Weight338.163042576
IUPAC Namemethyl (1S,14R,17R,18Z)-18-ethylidene-14-oxo-8,14lambda5-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,9-tetraene-10-carboxylate
Traditional Namemethyl (1S,14R,17R,18Z)-18-ethylidene-14-oxo-8,14lambda5-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,9-tetraene-10-carboxylate
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C1\[C@]2([H])[C@@]34CC[N@]2(=O)CCC1([H])C(C(=O)OC)=C3NC1=CC=CC=C41
InChI Identifier
InChI=1S/C20H22N2O3/c1-3-12-13-8-10-22(24)11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)25-2/h3-7,13,18,21H,8-11H2,1-2H3/b12-3-/t13?,18-,20-,22-/m1/s1
InChI KeyVSVUYWHJSOBUDT-BFPRUOFYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.
KingdomOrganic compounds  
Super ClassAlkaloids and derivatives  
ClassStrychnos alkaloids  
Sub ClassNot Available
Direct ParentStrychnos alkaloids  
Alternative Parents
Substituents
  • Stemmadenine-skeleton
    • 

  • Aspidosperma alkaloid
    • 

  • Carbazole
    • 

  • Indolizidine
    • 

  • Dihydroindole
    • 

  • Indole or derivatives
    • 

  • Secondary aliphatic/aromatic amine
    • 

  • Benzenoid
    • 

  • N-alkylpyrrolidine
    • 

  • Piperidine
    • 

  • Trialkyl amine oxide
    • 

  • Vinylogous amide
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Methyl ester
    • 

  • Pyrrolidine
    • 

  • Carboxylic acid ester
    • 

  • Amino acid or derivatives
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Trisubstituted n-oxide
    • 

  • Secondary amine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Enamine
    • 

  • Carboxylic acid derivative
    • 

  • N-oxide
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic zwitterion
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.81ChemAxon
pKa (Strongest Acidic)13.81ChemAxon
pKa (Strongest Basic)1.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area65.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity98.65 m³·mol⁻¹ChemAxon
Polarizability36.17 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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 Compound134716653  
PDB IDNot Available
ChEBI ID141887  
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]