NP-MRD: Showing NP-Card for (1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14's,18'r)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecan]-13'-ylacetic acid (NP0191995)

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Record Information

Version

2.0

Created at

2022-09-04 09:06:35 UTC

Updated at

2022-09-04 09:06:36 UTC

NP-MRD ID

NP0191995

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14's,18'r)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecan]-13'-ylacetic acid

Description

2,3-Secoporrigenin belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14's,18'r)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecan]-13'-ylacetic acid is found in Allium obliquum. Based on a literature review very few articles have been published on 2,3-Secoporrigenin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042211062D          

 33 38  0  0  1  0            999 V2000
    2.0375   -6.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363   -5.3234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1340   -5.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1806   -4.2895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9784   -4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248   -4.7730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2392   -4.9054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7610   -4.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5753   -4.3988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2185   -3.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9086   -4.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800   -4.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918   -5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -5.1702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3460   -5.8092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0659   -6.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742   -6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233   -7.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411   -7.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -5.6768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0098   -6.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955   -6.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -5.4120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3173   -5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -3.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -4.6297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4376   -5.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -5.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -4.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5813   -4.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -3.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -3.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  1  0  0  0
  4 26  1  1  0  0  0
 27 26  1  1  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
M  END


  Mrv1652309042211062D          

 33 38  0  0  1  0            999 V2000
    2.0375   -6.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363   -5.3234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1340   -5.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1806   -4.2895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9784   -4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248   -4.7730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2392   -4.9054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7610   -4.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5753   -4.3988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2185   -3.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9086   -4.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800   -4.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918   -5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -5.1702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3460   -5.8092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0659   -6.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742   -6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233   -7.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411   -7.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -5.6768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0098   -6.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955   -6.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -5.4120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3173   -5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -3.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -4.6297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4376   -5.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -5.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -4.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5813   -4.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -3.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -3.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  1  0  0  0
  4 26  1  1  0  0  0
 27 26  1  1  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H]5OC(=O)C[C@H]5[C@](C)(CC(O)=O)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O6/c1-14-5-8-27(31-13-14)15(2)24-21(33-27)10-18-16-9-20-19(11-23(30)32-20)26(4,12-22(28)29)17(16)6-7-25(18,24)3/h14-21,24H,5-13H2,1-4H3,(H,28,29)/t14-,15+,16-,17+,18+,19-,20-,21+,24+,25+,26-,27-/m1/s1

> <INCHI_KEY>
OTCSBULKTTUVHL-XXSKBKDCSA-N

> <FORMULA>
C27H40O6

> <MOLECULAR_WEIGHT>
460.611

> <EXACT_MASS>
460.282489008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.98416990439803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,14'S,18'R)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0^{2,9}.0^{4,8}.0^{14,18}]nonadecane]-13'-yl]acetic acid

> <JCHEM_LOGP>
3.8985521626666673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.295517009752346

> <JCHEM_PKA_STRONGEST_BASIC>
-4.048869534876462

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
120.97969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,14'S,18'R)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0^{2,9}.0^{4,8}.0^{14,18}]nonadecane]-13'-ylacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.803 -11.373   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.361  -9.937   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.850  -9.545   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.937  -8.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.426  -7.615   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.260  -8.910   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.780  -9.157   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.754  -7.964   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.274  -8.211   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.475  -7.247   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.763  -8.091   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.203  -7.545   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.358  -9.577   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.820  -9.651   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.846 -10.844   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.190 -11.596   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.338 -12.298   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.344 -13.464   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.857 -13.177   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      11.837 -14.918   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.326 -10.597   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.352 -11.789   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.832 -11.542   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.286 -10.102   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.192 -11.187   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.502  -7.449   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.528  -8.642   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.684  -9.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.146  -9.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.453  -8.468   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.085  -8.381   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.297  -7.180   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.834  -7.267   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17   21                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15    7   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    6    3   25                                             
CONECT   25   24                                                            
CONECT   26    4   27                                                       
CONECT   27   26    2   28   33                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₆

Average Mass

460.6110 Da

Monoisotopic Mass

460.28249 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H]5OC(=O)C[C@H]5[C@](C)(CC(O)=O)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1

InChI Identifier

InChI=1S/C27H40O6/c1-14-5-8-27(31-13-14)15(2)24-21(33-27)10-18-16-9-20-19(11-23(30)32-20)26(4,12-22(28)29)17(16)6-7-25(18,24)3/h14-21,24H,5-13H2,1-4H3,(H,28,29)/t14-,15+,16-,17+,18+,19-,20-,21+,24+,25+,26-,27-/m1/s1

InChI Key

OTCSBULKTTUVHL-XXSKBKDCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium obliquum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Ketal
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Oxolane
Carboxylic acid ester
Lactone
Carboxylic acid
Acetal
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00057184

Chemspider ID

9012973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10837674

PDB ID

Not Available

ChEBI ID

172691

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14's,18'r)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecan]-13'-ylacetic acid (NP0191995)

MOL for NP0191995 ((1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14's,18'r)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecan]-13'-ylacetic acid)

3D MOL for NP0191995 ((1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14's,18'r)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecan]-13'-ylacetic acid)

3D SDF for NP0191995 ((1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14's,18'r)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecan]-13'-ylacetic acid)

3D-SDF for NP0191995 ((1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14's,18'r)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecan]-13'-ylacetic acid)

PDB for NP0191995 ((1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14's,18'r)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecan]-13'-ylacetic acid)

3D PDB for NP0191995 ((1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14's,18'r)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecan]-13'-ylacetic acid)

SMILES for NP0191995 ((1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14's,18'r)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecan]-13'-ylacetic acid)

INCHI for NP0191995 ((1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14's,18'r)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecan]-13'-ylacetic acid)

Structure for NP0191995 ((1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14's,18'r)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecan]-13'-ylacetic acid)

3D Structure for NP0191995 ((1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14's,18'r)-5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecan]-13'-ylacetic acid)