NP-MRD: Showing NP-Card for (1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate (NP0214595)

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Record Information

Version

2.0

Created at

2022-09-05 13:56:26 UTC

Updated at

2022-09-05 13:56:26 UTC

NP-MRD ID

NP0214595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate

Description

7-Deacetyl-7-benzoylepoxyazadiradione belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. (1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate is found in Azadirachta indica. (1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate was first documented in 2011 (PMID: 21381696). Based on a literature review very few articles have been published on 7-deacetyl-7-benzoylepoxyazadiradione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215562D          

 39 45  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052215562D          

 39 45  0  0  1  0            999 V2000
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    1.4934   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6017   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3547    1.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.6076    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  1  0  0  0
 37 39  1  0  0  0  0
 27 39  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](OC(=O)C4=CC=CC=C4)[C@@]3(C)[C@]11O[C@@H]1C(=O)[C@H]2C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H36O6/c1-29(2)22-17-24(38-28(36)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)26(35)27-33(31,32)39-27/h6-10,12-14,16,18,21-22,24-25,27H,11,15,17H2,1-5H3/t21-,22+,24-,25-,27-,30-,31+,32+,33-/m1/s1

> <INCHI_KEY>
NHRKCWIDMHBOOY-CRMKCTJSSA-N

> <FORMULA>
C33H36O6

> <MOLECULAR_WEIGHT>
528.645

> <EXACT_MASS>
528.251188879

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
56.799749937158566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,6R,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadec-12-en-18-yl benzoate

> <JCHEM_LOGP>
6.540306984000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.316624722933216

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8609371772297787

> <JCHEM_POLAR_SURFACE_AREA>
86.11000000000001

> <JCHEM_REFRACTIVITY>
144.9415

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,6R,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadec-12-en-18-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.714   2.992   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.382   2.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.852   3.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.375   1.041   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.891   1.312   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.852  -0.407   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.336  -0.678   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.343   0.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.820  -0.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.866   1.947   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.873   3.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.357   2.854   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.365   4.031   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.888   5.479   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.404   5.750   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.895   6.657   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.379   6.386   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.386   7.563   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.910   9.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.426   9.282   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.418   8.105   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.834   1.405   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.254   2.832   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.827   0.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.304  -1.221   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.788  -1.492   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.795  -0.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.123  -1.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.256  -0.264   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.689  -1.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.261  -2.959   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.536  -3.824   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.752  -2.878   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.229  -1.430   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.172   1.215   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.621   1.738   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.102   2.079   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.529   2.660   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.318   1.134   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   24                                             
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   12   23   24   39                                             
CONECT   23   22                                                            
CONECT   24   22    8   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   39                                             
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30                                                       
CONECT   35   29   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37   39                                                       
CONECT   39   38   37   27   22                                             
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₆O₆

Average Mass

528.6450 Da

Monoisotopic Mass

528.25119 Da

IUPAC Name

(1S,2R,4S,6R,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadec-12-en-18-yl benzoate

Traditional Name

(1S,2R,4S,6R,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadec-12-en-18-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](OC(=O)C4=CC=CC=C4)[C@@]3(C)[C@]11O[C@@H]1C(=O)[C@H]2C1=COC=C1

InChI Identifier

InChI=1S/C33H36O6/c1-29(2)22-17-24(38-28(36)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)26(35)27-33(31,32)39-27/h6-10,12-14,16,18,21-22,24-25,27H,11,15,17H2,1-5H3/t21-,22+,24-,25-,27-,30-,31+,32+,33-/m1/s1

InChI Key

NHRKCWIDMHBOOY-CRMKCTJSSA-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
Azadirachta indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
17-furanylsteroid skeleton
3-oxo-delta-1-steroid
Delta-1-steroid
Steroid
Naphthopyranone
Naphthopyran
Naphthalene
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Pyranone
Cyclohexenone
Pyran
Oxane
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Carboxylic acid ester
Ketone
Cyclic ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Oxirane
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

epoxide (CHEBI:67286 )
furans (CHEBI:67286 )
benzoate ester (CHEBI:67286 )
pentacyclic triterpenoid (CHEBI:67286 )
cyclic terpene ketone (CHEBI:67286 )
limonoid (CHEBI:67286 )
3-oxo Delta(1)-steroid (CHEBI:67286 )

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	6.54	ChemAxon
pKa (Strongest Acidic)	10.32	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.11 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	144.94 m³·mol⁻¹	ChemAxon
Polarizability	56.8 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

26346108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52951893

PDB ID

Not Available

ChEBI ID

67286

Good Scents ID

Not Available

References

General References

Kikuchi T, Ishii K, Noto T, Takahashi A, Tabata K, Suzuki T, Akihisa T: Cytotoxic and apoptosis-inducing activities of limonoids from the seeds of Azadirachta indica (neem). J Nat Prod. 2011 Apr 25;74(4):866-70. doi: 10.1021/np100783k. Epub 2011 Mar 7. [PubMed:21381696 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate (NP0214595)

MOL for NP0214595 ((1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate)

3D MOL for NP0214595 ((1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate)

3D SDF for NP0214595 ((1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate)

3D-SDF for NP0214595 ((1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate)

PDB for NP0214595 ((1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate)

3D PDB for NP0214595 ((1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate)

SMILES for NP0214595 ((1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate)

INCHI for NP0214595 ((1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate)

Structure for NP0214595 ((1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate)

3D Structure for NP0214595 ((1s,2r,4s,6s,7s,10r,11r,16r,18r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-12-en-18-yl benzoate)