NP-MRD: Showing NP-Card for Strophioblin (NP0333123)

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Record Information

Version

1.0

Created at

2024-05-11 05:24:09 UTC

Updated at

2024-05-13 01:12:02 UTC

NP-MRD ID

NP0333123

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Strophioblin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01232308002D          

 26 28  0  0  1  0            999 V2000
    0.7824    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578    2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014    3.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    1.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9649    2.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    0.8638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2537    1.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135    0.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -0.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -1.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454   -0.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0148   -0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -1.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    1.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3622    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 19 14  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
 25 24  1  0  0  0  0
 25 13  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END


  Mrv2104 01232308002D          

 26 28  0  0  1  0            999 V2000
    0.7824    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578    2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014    3.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    1.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9649    2.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    0.8638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2537    1.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135    0.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -0.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -1.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454   -0.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0148   -0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -1.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    1.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3622    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 19 14  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
 25 24  1  0  0  0  0
 25 13  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0333123

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1C[C@]2(C)[C@H](CC[C@@]3(OC(=O)C=C3)C2=C1C(=O)OC)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-11(2)13-6-8-20(9-7-14(21)26-20)16-15(18(23)25-5)12(17(22)24-4)10-19(13,16)3/h7,9,12-13H,1,6,8,10H2,2-5H3/t12-,13-,19-,20+/m1/s1

> <INCHI_KEY>
BSUCCLILHBQMSN-RDPGKOORSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.406

> <EXACT_MASS>
360.157288493

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49369855168683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2',3'-dimethyl (2S,2'R,7'R,7'aR)-7'a-methyl-5-oxo-7'-(prop-1-en-2-yl)-1',2',5',6',7',7'a-hexahydro-5H-spiro[furan-2,4'-indene]-2',3'-dicarboxylate

> <JCHEM_LOGP>
2.7187917636666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.4626764036887785

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
94.4713

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2',3'-dimethyl (2S,2'R,7'R,7'aR)-7'a-methyl-5-oxo-7'-(prop-1-en-2-yl)-2',5',6',7'-tetrahydro-1'H-spiro[furan-2,4'-indene]-2',3'-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-23         0                                  
HETATM    1  C   UNK     0       1.461   4.058   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.908   4.584   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.176   6.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.087   3.593   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.535   4.119   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.714   3.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.446   1.612   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.940   1.984   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.756   0.678   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.765  -0.501   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.338   0.076   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.292   0.570   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.998   1.086   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.421  -0.341   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.236  -1.648   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.776  -1.594   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.591  -2.901   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.513  -3.007   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.885  -0.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.894  -1.412   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.378  -1.144   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.613  -2.324   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.420  -2.860   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.513   1.261   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.819   2.077   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.543   2.938   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11   13                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    9                                                            
CONECT   13    7   14   25                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   14   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   19   25                                                       
CONECT   25   24   13    4   26                                             
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₆

Average Mass

360.4060 Da

Monoisotopic Mass

360.15729 Da

IUPAC Name

2',3'-dimethyl (2S,2'R,7'R,7'aR)-7'a-methyl-5-oxo-7'-(prop-1-en-2-yl)-1',2',5',6',7',7'a-hexahydro-5H-spiro[furan-2,4'-indene]-2',3'-dicarboxylate

Traditional Name

2',3'-dimethyl (2S,2'R,7'R,7'aR)-7'a-methyl-5-oxo-7'-(prop-1-en-2-yl)-2',5',6',7'-tetrahydro-1'H-spiro[furan-2,4'-indene]-2',3'-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1C[C@]2(C)[C@H](CC[C@@]3(OC(=O)C=C3)C2=C1C(=O)OC)C(C)=C

InChI Identifier

InChI=1S/C20H24O6/c1-11(2)13-6-8-20(9-7-14(21)26-20)16-15(18(23)25-5)12(17(22)24-4)10-19(13,16)3/h7,9,12-13H,1,6,8,10H2,2-5H3/t12-,13-,19-,20+/m1/s1

InChI Key

BSUCCLILHBQMSN-RDPGKOORSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	houljiang@126.com	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	houljiang@126.com	Not Available	Not Available	2024-05-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.2, CDCl₃, simulated)	houljiang@126.com	Not Available	houlijiang	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
fimbricalyx		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.72	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.47 m³·mol⁻¹	ChemAxon
Polarizability	37.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Strophioblin (NP0333123)

MOL for NP0333123 (Strophioblin)

3D MOL for NP0333123 (Strophioblin)

3D SDF for NP0333123 (Strophioblin)

3D-SDF for NP0333123 (Strophioblin)

PDB for NP0333123 (Strophioblin)

3D PDB for NP0333123 (Strophioblin)

SMILES for NP0333123 (Strophioblin)

INCHI for NP0333123 (Strophioblin)

Structure for NP0333123 (Strophioblin)

3D Structure for NP0333123 (Strophioblin)