NP-MRD: Showing NP-Card for (2r,3s,4s,5r,6s)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-inden]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0311349)

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Record Information

Version

2.0

Created at

2022-09-11 07:17:00 UTC

Updated at

2022-09-11 07:17:01 UTC

NP-MRD ID

NP0311349

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4s,5r,6s)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-inden]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate

Description

Hypoloside C belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. (2r,3s,4s,5r,6s)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-inden]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is found in Dennstaedtia hirsuta. Based on a literature review very few articles have been published on Hypoloside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112209172D          

 43 47  0  0  1  0            999 V2000
    0.6839    0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309112209172D          

 43 47  0  0  1  0            999 V2000
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    2.4614   -1.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -2.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    1.7748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1650    1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    2.5445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5707    3.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    3.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    2.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    3.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188    3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    4.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574    5.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    5.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7904    6.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5697    4.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518    4.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    2.6719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9405    3.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 29 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0311349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](CO)O[C@H]1OC12CC(C)(C)C(=O)C1C(C)(O)C1(CC1)C(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8+/t21-,23+,24-,25-,26?,28+,30?,32?/m1/s1

> <INCHI_KEY>
DVWGIWHUFAGTJO-YBOHLSKRSA-N

> <FORMULA>
C32H40O11

> <MOLECULAR_WEIGHT>
600.661

> <EXACT_MASS>
600.257062108

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
61.93894894085746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',2',3',3'a,4',7'a-hexahydrospiro[cyclopropane-1,5'-indene]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
3.0057188279999956

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.877172334713784

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398439291579544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9818086549594325

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
152.35209999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-indene]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2E)-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       1.277   1.391   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.722   2.828   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.800   3.066   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.689   4.027   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.210   3.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.765   2.352   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.798   1.153   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.353  -0.283   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.440   0.808   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.928   0.412   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.015   1.503   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.329  -1.074   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.816  -0.673   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.421  -2.161   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.243  -2.166   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.506  -3.046   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.595  -3.563   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.754  -1.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.464  -2.611   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.387  -4.149   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.266  -1.644   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.430  -2.938   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.108  -0.948   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.815  -0.206   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.286   2.114   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.253   3.313   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.775   3.075   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.329   1.639   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.698   4.750   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.665   5.948   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.187   5.710   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.741   4.274   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.154   6.909   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.675   6.671   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.642   7.870   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.087   9.307   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.054  10.505   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.575  10.267   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.542  11.466   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.130   8.831   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.163   7.632   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.177   4.988   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.622   6.424   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18   24                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12   14                                                       
CONECT   14   13   12                                                       
CONECT   15   12   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15    8   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21    8                                                       
CONECT   25    6   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42   29    5   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
Hypoloside b	MeSH

Chemical Formula

C₃₂H₄₀O₁₁

Average Mass

600.6610 Da

Monoisotopic Mass

600.25706 Da

IUPAC Name

(2R,3S,4S,5R,6S)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',2',3',3'a,4',7'a-hexahydrospiro[cyclopropane-1,5'-indene]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(2R,3S,4S,5R,6S)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-indene]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](CO)O[C@H]1OC12CC(C)(C)C(=O)C1C(C)(O)C1(CC1)C(C)=C2

InChI Identifier

InChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8+/t21-,23+,24-,25-,26?,28+,30?,32?/m1/s1

InChI Key

DVWGIWHUFAGTJO-YBOHLSKRSA-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
Dennstaedtia hirsuta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Sesquiterpenoid
Illudine sesquiterpenoid
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Hexose monosaccharide
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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
logP	3.01	ChemAxon
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	152.35 m³·mol⁻¹	ChemAxon
Polarizability	61.94 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00021445

Chemspider ID

4944347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440016

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4s,5r,6s)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-inden]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0311349)

MOL for NP0311349 ((2r,3s,4s,5r,6s)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-inden]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0311349 ((2r,3s,4s,5r,6s)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-inden]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0311349 ((2r,3s,4s,5r,6s)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-inden]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0311349 ((2r,3s,4s,5r,6s)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-inden]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0311349 ((2r,3s,4s,5r,6s)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-inden]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0311349 ((2r,3s,4s,5r,6s)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-inden]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0311349 ((2r,3s,4s,5r,6s)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-inden]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0311349 ((2r,3s,4s,5r,6s)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-inden]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0311349 ((2r,3s,4s,5r,6s)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-inden]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0311349 ((2r,3s,4s,5r,6s)-5-(acetyloxy)-4-hydroxy-6-{4'-hydroxy-2',2',4',6'-tetramethyl-1',3'a-dihydrospiro[cyclopropane-1,5'-inden]-3'-oneoxy}-2-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)