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Showing NP-Card for (-)-stephacidin A (NP0331611)

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Record Information
Version2.0
Created at2023-05-05 12:00:18 UTC
Updated at2024-09-03 04:16:15 UTC
NP-MRD IDNP0331611
Natural Product DOIhttps://doi.org/10.57994/0593
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-stephacidin A
DescriptionJ3.387.065E belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. (-)-stephacidin A was first documented in 2023 (PMID: 37097072). Based on a literature review very few articles have been published on J3.387.065E.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331611 ((-)-stephacidin A)


  Mrv1652305052314002D          

 32 38  0  0  1  0            999 V2000
    4.9511    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    1.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6850    2.0330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9343    2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    2.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    1.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    1.1691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9307    1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    0.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    3.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018    2.0066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627    2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6078    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514    1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5402    0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8965    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5674    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4859    2.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303    2.3989    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  7  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
  4 14  1  6  0  0  0
  6 15  2  0  0  0  0
  5 16  1  6  0  0  0
 12 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 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
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 25 32  1  0  0  0  0
M  END
Download

3D MOL for NP0331611 ((-)-stephacidin A)

Download
3D SDF for NP0331611 ((-)-stephacidin A)

  Mrv1652305052314002D          

 32 38  0  0  1  0            999 V2000
    4.9511    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    1.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6850    2.0330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9343    2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    2.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    1.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    1.1691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9307    1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    0.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    3.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018    2.0066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627    2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6078    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514    1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5402    0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8965    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5674    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4859    2.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303    2.3989    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  7  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
  4 14  1  6  0  0  0
  6 15  2  0  0  0  0
  5 16  1  6  0  0  0
 12 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 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
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 25 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C(C)(C)[C@@H]1C[C@@]34CCCN3C(=O)[C@]1(C2)NC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/t18-,25+,26+/m0/s1

> <INCHI_KEY>
YCWBTRJVYADFLQ-FMLDBKJISA-N

> <FORMULA>
C26H29N3O3

> <MOLECULAR_WEIGHT>
431.536

> <EXACT_MASS>
431.220891806

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.784371881455826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,17S,19R)-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione

> <JCHEM_LOGP>
2.8902196629999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.402976110408233

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.768018043601023

> <JCHEM_PKA_STRONGEST_BASIC>
-3.197372302358428

> <JCHEM_POLAR_SURFACE_AREA>
74.43

> <JCHEM_REFRACTIVITY>
121.86400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,17S,19R)-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0331611 ((-)-stephacidin A)
Download
PDB for NP0331611 ((-)-stephacidin A)
HEADER    PROTEIN                                 05-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-23         0                                  
HETATM    1  C   UNK     0       9.242   0.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.194   1.213   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.263   0.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.786   2.036   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.745   3.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.344   4.849   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.884   3.905   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.352   4.328   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.330   3.138   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.293   1.893   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.873   2.182   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.337   2.349   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.506   1.345   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.279   1.174   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.399   6.388   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       7.283   3.746   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      10.186   4.523   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.520   3.688   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.477   2.148   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      12.928   1.632   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      13.867   2.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.997   4.123   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.662   5.512   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.198   5.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.068   4.360   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.403   2.971   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.273   1.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.808   1.818   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.474   3.207   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.726   2.311   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.574   4.285   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.603   4.478   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   19                                             
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6   16   17                                             
CONECT    6    5    7   15                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    7   10   12   14                                             
CONECT   12   11   13   16                                                  
CONECT   13   12                                                            
CONECT   14   11    4                                                       
CONECT   15    6                                                            
CONECT   16    5   12                                                       
CONECT   17    5   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18    2   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   18   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   76    0
END

Download
3D PDB for NP0331611 ((-)-stephacidin A)
Download
SMILES for NP0331611 ((-)-stephacidin A)
CC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C(C)(C)[C@@H]1C[C@@]34CCCN3C(=O)[C@]1(C2)NC4=O
Download
INCHI for NP0331611 ((-)-stephacidin A)
InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/t18-,25+,26+/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC26H29N3O3
Average Mass431.5360 Da
Monoisotopic Mass431.22089 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C(C)(C)[C@@H]1C[C@@]34CCCN3C(=O)[C@]1(C2)NC4=O
InChI Identifier
InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/t18-,25+,26+/m0/s1
InChI KeyYCWBTRJVYADFLQ-FMLDBKJISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400, C3D6O, simulated)zhangcuixian@gzucm.edu.cnguangzhou university of Chinese medicinezhangcuixian2024-05-11View Spectrum
Species
Species of Origin
Species NameSourceReference
versicolor CGF 9-1-2
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassQuinolines and derivatives  
Sub ClassPyrroloquinolines  
Direct ParentPyrroloquinolines  
Alternative Parents
Substituents
  • Pyrroloquinoline
    • 

  • Carbazole
    • 

  • 2,2-dimethyl-1-benzopyran
    • 

  • Isoquinolone
    • 

  • 3-alkylindole
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Alpha-amino acid or derivatives
    • 

  • Indolizidine
    • 

  • Indole or derivatives
    • 

  • Indole
    • 

  • Tetrahydropyridine
    • 

  • Piperidinone
    • 

  • Delta-lactam
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Piperidine
    • 

  • Heteroaromatic compound
    • 

  • Cyclic carboximidic acid
    • 

  • Tertiary carboxylic acid amide
    • 

  • Pyrrolidine
    • 

  • Pyrrole
    • 

  • Lactam
    • 

  • Carboxamide group
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
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  • Propargyl-type 1,3-dipolar organic compound
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  • Ether
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  • Carboxylic acid derivative
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  • Organic nitrogen compound
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  • Organic oxygen compound
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  • Organopnictogen compound
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  • Organic oxide
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  • Hydrocarbon derivative
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  • Organooxygen compound
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  • Organonitrogen compound
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  • Carbonyl group
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  • 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
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 Compound132472904  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available