NP-MRD: Showing NP-Card for (1r,4ar,5r,6r,8ar)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl (2e)-3-phenylprop-2-enoate (NP0185215)

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Record Information

Version

2.0

Created at

2022-09-04 00:33:47 UTC

Updated at

2022-09-04 00:33:48 UTC

NP-MRD ID

NP0185215

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4ar,5r,6r,8ar)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl (2e)-3-phenylprop-2-enoate

Description

Scutorientalin E belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (1r,4ar,5r,6r,8ar)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl (2e)-3-phenylprop-2-enoate is found in Scutellaria alpina and Scutellaria orientalis. Based on a literature review very few articles have been published on Scutorientalin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202332D          

 43 47  0  0  1  0            999 V2000
    1.2753    1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.5570    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


  Mrv1652309042202332D          

 43 47  0  0  1  0            999 V2000
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    2.3037    4.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    1.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316    2.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -0.0621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0844    0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107   -0.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296   -0.8481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1472   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -3.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908   -4.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023   -4.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -4.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -3.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236   -1.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2731   -1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3761   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    0.2157    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
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 27 37  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0185215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@@]12C(OC(=O)\C=C\C3=CC=CC=C3)C(OC(C)=O)[C@](C)(O)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O10/c1-21(34)40-20-33-25(11-8-15-32(33)19-41-32)30(3,16-14-24-17-27(37)39-18-24)31(4,38)28(42-22(2)35)29(33)43-26(36)13-12-23-9-6-5-7-10-23/h5-7,9-10,12-13,17,25,28-29,38H,8,11,14-16,18-20H2,1-4H3/b13-12+/t25-,28?,29?,30-,31+,32+,33+/m1/s1

> <INCHI_KEY>
VAWWCFLTZOOIBS-QXKCPPOWSA-N

> <FORMULA>
C33H40O10

> <MOLECULAR_WEIGHT>
596.673

> <EXACT_MASS>
596.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.416403745008225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4aR,5R,6R,8aR)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
3.7260213403333324

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.537737011867367

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.470339746204962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4384416473858455

> <JCHEM_POLAR_SURFACE_AREA>
137.96

> <JCHEM_REFRACTIVITY>
153.8844

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aR,5R,6R,8aR)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxirane]-8-yl (2E)-3-phenylprop-2-enoate

> <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       2.381   3.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.791   2.906   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.782   4.446   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.961   1.376   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.371   0.757   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.541  -0.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.008   0.694   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.971   1.833   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.439   3.300   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.943   3.629   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.402   4.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.870   5.906   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.833   7.044   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.328   6.716   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.291   7.854   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.759   9.322   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.263   9.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.300   8.512   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.513   1.023   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.980   2.490   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.485   2.819   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.952   4.286   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.522   1.680   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.550  -0.116   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.491   1.103   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.913  -0.831   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.082  -1.583   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.608  -1.789   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.144  -3.122   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.508  -3.837   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.571  -5.376   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.852  -6.230   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.436  -7.713   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.391  -8.921   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.897  -7.775   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.362  -6.331   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.577  -1.912   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.110  -3.379   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.605  -3.708   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.568  -2.569   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.036  -1.102   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.569  -0.634   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.707   0.403   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                                                       
CONECT    6    5    7   37   41                                             
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    7   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   29   37                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   31                                                       
CONECT   37   27    6   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    6   42   43                                             
CONECT   42   41   43                                                       
CONECT   43   42   41                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₀

Average Mass

596.6730 Da

Monoisotopic Mass

596.26215 Da

IUPAC Name

(1R,4aR,5R,6R,8aR)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1R,4aR,5R,6R,8aR)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxirane]-8-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@]12C(OC(=O)\C=C\C3=CC=CC=C3)C(OC(C)=O)[C@](C)(O)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1

InChI Identifier

InChI=1S/C33H40O10/c1-21(34)40-20-33-25(11-8-15-32(33)19-41-32)30(3,16-14-24-17-27(37)39-18-24)31(4,38)28(42-22(2)35)29(33)43-26(36)13-12-23-9-6-5-7-10-23/h5-7,9-10,12-13,17,25,28-29,38H,8,11,14-16,18-20H2,1-4H3/b13-12+/t25-,28?,29?,30-,31+,32+,33+/m1/s1

InChI Key

VAWWCFLTZOOIBS-QXKCPPOWSA-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
Scutellaria alpina	LOTUS Database	35616633
Scutellaria orientalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Styrene
Fatty acid ester
Fatty acyl
Benzenoid
2-furanone
Monocyclic benzene moiety
Cyclitol or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.73	ChemAxon
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	137.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	153.88 m³·mol⁻¹	ChemAxon
Polarizability	62.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

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

101936065

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4ar,5r,6r,8ar)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl (2e)-3-phenylprop-2-enoate (NP0185215)

MOL for NP0185215 ((1r,4ar,5r,6r,8ar)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0185215 ((1r,4ar,5r,6r,8ar)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0185215 ((1r,4ar,5r,6r,8ar)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0185215 ((1r,4ar,5r,6r,8ar)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0185215 ((1r,4ar,5r,6r,8ar)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0185215 ((1r,4ar,5r,6r,8ar)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0185215 ((1r,4ar,5r,6r,8ar)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0185215 ((1r,4ar,5r,6r,8ar)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0185215 ((1r,4ar,5r,6r,8ar)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0185215 ((1r,4ar,5r,6r,8ar)-7-(acetyloxy)-8a-[(acetyloxy)methyl]-6-hydroxy-5,6-dimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl (2e)-3-phenylprop-2-enoate)