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Showing NP-Card for Strophiofimbrin A (NP0331592)

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Record Information
Version2.0
Created at2023-04-18 16:03:29 UTC
Updated at2024-09-03 04:16:12 UTC
NP-MRD IDNP0331592
Natural Product DOIhttps://doi.org/10.57994/0572
Secondary Accession NumbersNone
Natural Product Identification
Common NameStrophiofimbrin A
Description Based on a literature review very few articles have been published on Strophiofimbrin A.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0331592 (Strophiofimbrin A)


  Mrv1652304182318032D          

 24 26  0  0  1  0            999 V2000
   -0.4664   -2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.6253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5427   -1.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2433   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    0.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -0.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -1.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -2.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -2.4857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6410   -3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -3.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -3.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -3.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 18  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 19 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
Download

3D MOL for NP0331592 (Strophiofimbrin A)

Download
3D SDF for NP0331592 (Strophiofimbrin A)

  Mrv1652304182318032D          

 24 26  0  0  1  0            999 V2000
   -0.4664   -2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.6253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5427   -1.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2433   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    0.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -0.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -1.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -2.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -2.4857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6410   -3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -3.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -3.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -3.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 18  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 19 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1C[C@]2(C)[C@H](CC(=O)C3=CC=C(N)C(=O)C1=C23)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO4/c1-9(2)12-7-14(21)10-5-6-13(20)17(22)15-11(18(23)24-4)8-19(12,3)16(10)15/h5-6,11-12H,1,7-8H2,2-4H3,(H2,20,22)/t11-,12-,19-/m1/s1

> <INCHI_KEY>
WRJANQAITFGWBU-HNYWDRBLSA-N

> <FORMULA>
C19H21NO4

> <MOLECULAR_WEIGHT>
327.38

> <EXACT_MASS>
327.14705816

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8786059575109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R,4R,5R)-11-amino-4-methyl-7,12-dioxo-5-(prop-1-en-2-yl)tricyclo[6.4.1.0^{4,13}]trideca-1(13),8,10-triene-2-carboxylate

> <JCHEM_LOGP>
1.253657355000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0330047037033045

> <JCHEM_POLAR_SURFACE_AREA>
86.46000000000001

> <JCHEM_REFRACTIVITY>
92.4968

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,4R,5R)-11-amino-4-methyl-7,12-dioxo-5-(prop-1-en-2-yl)tricyclo[6.4.1.0^{4,13}]trideca-1(13),8,10-triene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0331592 (Strophiofimbrin A)
Download
PDB for NP0331592 (Strophiofimbrin A)
HEADER    PROTEIN                                 18-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-23         0                                  
HETATM    1  C   UNK     0      -0.871  -3.979   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.345  -3.034   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.013  -2.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.321  -3.121   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.679  -2.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.271  -4.660   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.063  -0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.245   0.045   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.174   1.583   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.653  -2.221   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.695  -0.681   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.925   0.246   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.416  -0.138   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.046  -1.543   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.586  -1.585   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.341  -2.912   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.268  -4.141   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.830  -3.213   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.250  -4.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.063  -5.948   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.602  -5.898   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.415  -7.205   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.337  -7.306   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.714  -4.529   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10   24                                             
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8                                                            
CONECT   10    2   11   18                                                  
CONECT   11   10    8   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   10   16   19                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   19    2                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

Download
3D PDB for NP0331592 (Strophiofimbrin A)
Download
SMILES for NP0331592 (Strophiofimbrin A)
COC(=O)[C@@H]1C[C@]2(C)[C@H](CC(=O)C3=CC=C(N)C(=O)C1=C23)C(C)=C
Download
INCHI for NP0331592 (Strophiofimbrin A)
InChI=1S/C19H21NO4/c1-9(2)12-7-14(21)10-5-6-13(20)17(22)15-11(18(23)24-4)8-19(12,3)16(10)15/h5-6,11-12H,1,7-8H2,2-4H3,(H2,20,22)/t11-,12-,19-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC19H21NO4
Average Mass327.3800 Da
Monoisotopic Mass327.14706 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC(=O)[C@@H]1C[C@]2(C)[C@H](CC(=O)C3=CC=C(N)C(=O)C1=C23)C(C)=C
InChI Identifier
InChI=1S/C19H21NO4/c1-9(2)12-7-14(21)10-5-6-13(20)17(22)15-11(18(23)24-4)8-19(12,3)16(10)15/h5-6,11-12H,1,7-8H2,2-4H3,(H2,20,22)/t11-,12-,19-/m1/s1
InChI KeyWRJANQAITFGWBU-HNYWDRBLSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)houljiang@126.comNot AvailableNot Available2023-04-18View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)houljiang@126.comNot AvailableNot Available2023-04-18View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.2, CDCl3, simulated)houljiang@126.comNot Availablehoulijiang2024-05-14View Spectrum
Species
Species of Origin
Species NameSourceReference
fimbricalyx
      Not Available
Chemical Taxonomy
ClassificationNot classified
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Jiang HL, Zhang YY, Mao HY, Zhang Y, Cao YX, Yu HY, Dong XY, Tao L, Yang CS: Strophiofimbrins A and B: Two Rearranged Norditerpenoids with Novel Tricyclic Carbon Skeletons from Strophioblachia fimbricalyx. J Org Chem. 2023 May 5;88(9):5936-5943. doi: 10.1021/acs.joc.3c00301. Epub 2023  Apr 12. [PubMed:37043752  ]