NP-MRD: Showing NP-Card for (1r,2r,7s,10s,12r,13s,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate (NP0313558)

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Record Information

Version

2.0

Created at

2022-09-11 11:12:16 UTC

Updated at

2022-09-11 11:12:16 UTC

NP-MRD ID

NP0313558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,7s,10s,12r,13s,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate

Description

(5Beta)-6-Oxo-7-deoxo-7beta-(4-hydroxy-cis-cinnamoyloxy)limonoic acid 3,19:16,17-Dilactone belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. (1r,2r,7s,10s,12r,13s,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate is found in Microula sikkimensis. Based on a literature review very few articles have been published on (5beta)-6-Oxo-7-deoxo-7beta-(4-hydroxy-cis-cinnamoyloxy)limonoic acid 3,19:16,17-Dilactone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112213122D          

 46 53  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112213122D          

 46 53  0  0  1  0            999 V2000
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    4.7029    2.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    3.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8603    4.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3284    4.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    5.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    4.4936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9845    5.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    5.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769    6.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    6.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    7.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    7.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    8.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    8.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496    7.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    7.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    6.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    6.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    3.7176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1765    4.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    3.0869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4875    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    2.7965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8633    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    2.6513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0512    1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    4.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    4.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    4.2031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7042    4.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    3.5724    0.0000 C   0  0  2  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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 46 45  1  1  0  0  0
 44 46  1  0  0  0  0
 33 46  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@@H]1C(=O)[C@H](OC(=O)\C=C/C1=CC=C(O)C=C1)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H36O11/c1-31(2)26-25(39)28(43-23(37)10-7-18-5-8-20(36)9-6-18)33(4)21(34(26)17-42-24(38)15-22(34)45-31)11-13-32(3)27(19-12-14-41-16-19)44-30(40)29-35(32,33)46-29/h5-10,12,14,16,21-22,26-29,36H,11,13,15,17H2,1-4H3/b10-7-/t21-,22-,26+,27-,28-,29+,32-,33-,34-,35+/m0/s1

> <INCHI_KEY>
HXMBSFXEYMTQRP-YDDQVUSQSA-N

> <FORMULA>
C35H36O11

> <MOLECULAR_WEIGHT>
632.662

> <EXACT_MASS>
632.225761979

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.486253435294174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7S,10S,12R,13S,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosan-12-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
4.294344624666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.293278993634246

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398540903290261

> <JCHEM_PKA_STRONGEST_BASIC>
-2.852587806128423

> <JCHEM_POLAR_SURFACE_AREA>
151.10000000000002

> <JCHEM_REFRACTIVITY>
157.5031

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7S,10S,12R,13S,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosan-12-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      13.994   7.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.478   7.432   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.367   8.968   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.906   5.952   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.632   5.088   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.421   3.563   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.995   2.982   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.784   1.457   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.779   3.927   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.948   5.239   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.416   6.033   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.939   7.482   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.946   8.659   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.470  10.107   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.430   8.388   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.438   9.565   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.961  11.014   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.477  11.285   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.968  12.191   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.491  13.639   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.007  13.910   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.531  15.359   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.047  15.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.039  14.453   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.555  14.724   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.516  13.004   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.000  12.733   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.907   6.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.796   8.476   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.900   5.762   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.377   4.314   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.861   4.043   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.868   5.220   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.345   3.772   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.352   4.949   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.829   3.501   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.693   2.226   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.748   1.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.300   1.533   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.350   3.073   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.359   6.126   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.883   7.575   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.890   8.752   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.399   7.846   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.914   8.117   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.391   6.669   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   12                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12   30                                             
CONECT   12   11    2   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21                                                       
CONECT   28   15   29   30   46                                             
CONECT   29   28                                                            
CONECT   30   28   11   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   46                                             
CONECT   34   33                                                            
CONECT   35   33   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36                                                       
CONECT   41   35   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44   46                                                       
CONECT   46   45   44   33   28                                             
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Value	Source
(5b)-6-oxo-7-Deoxo-7b-(4-hydroxy-cis-cinnamoyloxy)limonoate 3,19:16,17-dilactone	Generator
(5b)-6-oxo-7-Deoxo-7b-(4-hydroxy-cis-cinnamoyloxy)limonoic acid 3,19:16,17-dilactone	Generator
(5beta)-6-oxo-7-Deoxo-7beta-(4-hydroxy-cis-cinnamoyloxy)limonoate 3,19:16,17-dilactone	Generator
(5Β)-6-oxo-7-deoxo-7β-(4-hydroxy-cis-cinnamoyloxy)limonoate 3,19:16,17-dilactone	Generator
(5Β)-6-oxo-7-deoxo-7β-(4-hydroxy-cis-cinnamoyloxy)limonoic acid 3,19:16,17-dilactone	Generator

Chemical Formula

C₃₅H₃₆O₁₁

Average Mass

632.6620 Da

Monoisotopic Mass

632.22576 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@@H]1C(=O)[C@H](OC(=O)\C=C/C1=CC=C(O)C=C1)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)C1=COC=C1

InChI Identifier

InChI=1S/C35H36O11/c1-31(2)26-25(39)28(43-23(37)10-7-18-5-8-20(36)9-6-18)33(4)21(34(26)17-42-24(38)15-22(34)45-31)11-13-32(3)27(19-12-14-41-16-19)44-30(40)29-35(32,33)46-29/h5-10,12,14,16,21-22,26-29,36H,11,13,15,17H2,1-4H3/b10-7-/t21-,22-,26+,27-,28-,29+,32-,33-,34-,35+/m0/s1

InChI Key

HXMBSFXEYMTQRP-YDDQVUSQSA-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
Microula sikkimensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
12-oxosteroid
Oxosteroid
2-oxosteroid
Naphthopyran
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Naphthalene
Tricarboxylic acid or derivatives
Styrene
Delta_valerolactone
Alpha-acyloxy ketone
Fatty acid ester
Dioxepane
Phenol
Delta valerolactone
1,4-dioxepane
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Oxane
Oxolane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Furan
Lactone
Ketone
Carboxylic acid ester
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Oxirane
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101715633

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,7s,10s,12r,13s,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate (NP0313558)

MOL for NP0313558 ((1r,2r,7s,10s,12r,13s,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0313558 ((1r,2r,7s,10s,12r,13s,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0313558 ((1r,2r,7s,10s,12r,13s,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0313558 ((1r,2r,7s,10s,12r,13s,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0313558 ((1r,2r,7s,10s,12r,13s,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0313558 ((1r,2r,7s,10s,12r,13s,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0313558 ((1r,2r,7s,10s,12r,13s,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0313558 ((1r,2r,7s,10s,12r,13s,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0313558 ((1r,2r,7s,10s,12r,13s,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0313558 ((1r,2r,7s,10s,12r,13s,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)