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Showing NP-Card for Epoxyfumitremorgin C (NP0335047)

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Record Information
Version2.0
Created at2024-09-10 23:39:48 UTC
Updated at2024-09-10 23:39:48 UTC
NP-MRD IDNP0335047
Secondary Accession NumbersNone
Natural Product Identification
Common NameEpoxyfumitremorgin C
DescriptionEpoxyfumitremorgin C belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review very few articles have been published on Epoxyfumitremorgin C.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335047 (Epoxyfumitremorgin C)


  Mrv2104 05262302122D          

 29 34  0  0  0  0            999 V2000
    2.3189   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    1.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    3.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    2.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    3.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24  8  1  0  0  0  0
 24 15  1  0  0  0  0
 24 21  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28  3  1  0  0  0  0
 28 12  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
Download

3D MOL for NP0335047 (Epoxyfumitremorgin C)

Download
3D SDF for NP0335047 (Epoxyfumitremorgin C)

  Mrv2104 05262302122D          

 29 34  0  0  0  0            999 V2000
    2.3189   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    1.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    3.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    2.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    3.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24  8  1  0  0  0  0
 24 15  1  0  0  0  0
 24 21  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28  3  1  0  0  0  0
 28 12  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1)C1=C(N2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C22OC12

> <INCHI_IDENTIFIER>
InChI=1/C22H23N3O4/c1-11(2)9-16-18-17(13-7-6-12(28-3)10-14(13)23-18)19-22(29-19)21(27)24-8-4-5-15(24)20(26)25(16)22/h6-7,9-10,15-16,19,23H,4-5,8H2,1-3H3

> <INCHI_KEY>
XBJWPHYIDCHMPQ-UHFFFAOYNA-N

> <FORMULA>
C22H23N3O4

> <MOLECULAR_WEIGHT>
393.443

> <EXACT_MASS>
393.168856233

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.37918083624516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methoxy-13-(2-methylprop-1-en-1-yl)-2-oxa-11,14,20-triazahexacyclo[12.7.0.0^{1,3}.0^{4,12}.0^{5,10}.0^{16,20}]henicosa-4(12),5(10),6,8-tetraene-15,21-dione

> <JCHEM_LOGP>
2.318174929666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.47291486261126

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.665691621219985

> <JCHEM_PKA_STRONGEST_BASIC>
-4.232074497664662

> <JCHEM_POLAR_SURFACE_AREA>
78.17

> <JCHEM_REFRACTIVITY>
105.8096

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-methoxy-13-(2-methylprop-1-en-1-yl)-2-oxa-11,14,20-triazahexacyclo[12.7.0.0^{1,3}.0^{4,12}.0^{5,10}.0^{16,20}]henicosa-4(12),5(10),6,8-tetraene-15,21-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335047 (Epoxyfumitremorgin C)
Download
PDB for NP0335047 (Epoxyfumitremorgin C)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.329  -1.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.990   0.962   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.086   3.651   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.492   5.347   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.782   3.981   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.127   6.451   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.588   6.519   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.413   6.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.352   1.357   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.009   3.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.557   0.398   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.837   5.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.760   5.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.471   3.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.263   4.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.580   2.880   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.241   4.967   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.013   3.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.036   5.926   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.942   3.275   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.399   6.321   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.603   5.362   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.391   2.756   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -0.035   5.757   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       2.375   3.839   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       0.714   1.752   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.627   7.844   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      11.376   5.017   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.832   6.885   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   28                                                            
CONECT    4    5    8                                                       
CONECT    5    4   15                                                       
CONECT    6    7   12                                                       
CONECT    7    6   13                                                       
CONECT    8    4   24                                                       
CONECT    9   11   16                                                       
CONECT   10   12   14                                                       
CONECT   11    1    2    9                                                  
CONECT   12    6   10   28                                                  
CONECT   13    7   14   17                                                  
CONECT   14   10   13   23                                                  
CONECT   15    5   20   24                                                  
CONECT   16    9   18   25                                                  
CONECT   17   13   18   19                                                  
CONECT   18   16   17   23                                                  
CONECT   19   17   22   29                                                  
CONECT   20   15   25   26                                                  
CONECT   21   22   24   27                                                  
CONECT   22   19   21   25   29                                             
CONECT   23   14   18                                                       
CONECT   24    8   15   21                                                  
CONECT   25   16   20   22                                                  
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28    3   12                                                       
CONECT   29   19   22                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

Download
3D PDB for NP0335047 (Epoxyfumitremorgin C)
Download
SMILES for NP0335047 (Epoxyfumitremorgin C)
COC1=CC2=C(C=C1)C1=C(N2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C22OC12
Download
INCHI for NP0335047 (Epoxyfumitremorgin C)
InChI=1/C22H23N3O4/c1-11(2)9-16-18-17(13-7-6-12(28-3)10-14(13)23-18)19-22(29-19)21(27)24-8-4-5-15(24)20(26)25(16)22/h6-7,9-10,15-16,19,23H,4-5,8H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H23N3O4
Average Mass393.4430 Da
Monoisotopic Mass393.16886 Da
IUPAC Name8-methoxy-13-(2-methylprop-1-en-1-yl)-2-oxa-11,14,20-triazahexacyclo[12.7.0.0^{1,3}.0^{4,12}.0^{5,10}.0^{16,20}]henicosa-4(12),5(10),6,8-tetraene-15,21-dione
Traditional Name8-methoxy-13-(2-methylprop-1-en-1-yl)-2-oxa-11,14,20-triazahexacyclo[12.7.0.0^{1,3}.0^{4,12}.0^{5,10}.0^{16,20}]henicosa-4(12),5(10),6,8-tetraene-15,21-dione
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1)C1=C(N2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C22OC12
InChI Identifier
InChI=1/C22H23N3O4/c1-11(2)9-16-18-17(13-7-6-12(28-3)10-14(13)23-18)19-22(29-19)21(27)24-8-4-5-15(24)20(26)25(16)22/h6-7,9-10,15-16,19,23H,4-5,8H2,1-3H3
InChI KeyXBJWPHYIDCHMPQ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassPyridoindoles  
Direct ParentBeta carbolines  
Alternative Parents
Substituents
  • Beta-carboline
    • 

  • Alpha-amino acid or derivatives
    • 

  • 3-alkylindole
    • 

  • Indole
    • 

  • Anisole
    • 

  • Dioxopiperazine
    • 

  • 2,5-dioxopiperazine
    • 

  • Meta-oxazepine
    • 

  • Alkyl aryl ether
    • 

  • N-alkylpiperazine
    • 

  • 1,4-diazinane
    • 

  • Benzenoid
    • 

  • Piperazine
    • 

  • Heteroaromatic compound
    • 

  • Tertiary carboxylic acid amide
    • 

  • Pyrrolidine
    • 

  • Pyrrole
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Oxirane
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP2.32ChemAxon
pKa (Strongest Acidic)14.67ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area78.17 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity105.81 m³·mol⁻¹ChemAxon
Polarizability42.38 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References