NP-MRD: Showing NP-Card for (1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one (NP0324239)

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Record Information

Version

2.0

Created at

2022-09-12 04:11:36 UTC

Updated at

2022-09-12 04:11:37 UTC

NP-MRD ID

NP0324239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one

Description

Meliacinol belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one is found in Azadirachta indica. (1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one was first documented in 2000 (PMID: 10703059). Based on a literature review very few articles have been published on Meliacinol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206112D          

 39 44  0  0  1  0            999 V2000
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 37 38  1  6  0  0  0
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 39 16  1  6  0  0  0
 12 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122206112D          

 39 44  0  0  1  0            999 V2000
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    4.3958    0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    0.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204   -0.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   -1.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0958   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925   -2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646   -3.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859   -0.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2810   -1.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -0.7226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3751   -0.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6163   -1.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    0.1775    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 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
 23 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
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  2  0  0  0  0
 26 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 16  1  6  0  0  0
 12 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C(C)C(=O)[C@H]1C[C@@H](O)[C@@]2(C)CO[C@@H]3[C@@H]2[C@@]1(C)[C@H]1CC[C@@]2(C)[C@@H](OC(=O)C=C2[C@]1(C)[C@@H]3O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O7/c1-16(2)17(3)24(35)19-12-22(33)30(5)15-38-25-26(30)31(19,6)20-8-10-29(4)21(32(20,7)27(25)36)13-23(34)39-28(29)18-9-11-37-14-18/h9,11,13-14,19-20,22,25-28,33,36H,8,10,12,15H2,1-7H3/t19-,20-,22-,25-,26+,27-,28+,29-,30-,31-,32-/m1/s1

> <INCHI_KEY>
VLCUGIGKHWIPRQ-RCDKRZEWSA-N

> <FORMULA>
C32H42O7

> <MOLECULAR_WEIGHT>
538.681

> <EXACT_MASS>
538.293053692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.02943794954953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,6R,11R,12S,13R,16R,17R,19S,20R)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{16,20}]icos-9-en-8-one

> <JCHEM_LOGP>
4.104138776333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.64926461066035

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.62773408808712

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8539576649104865

> <JCHEM_POLAR_SURFACE_AREA>
106.20000000000002

> <JCHEM_REFRACTIVITY>
145.6494

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,6R,11R,12S,13R,16R,17R,19S,20R)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{16,20}]icos-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.357  -5.063   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.841  -4.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.601  -2.573   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.278  -4.648   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.518  -6.169   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.476  -3.679   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.913  -4.232   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.236  -2.158   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.799  -1.605   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.559  -0.084   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.122   0.469   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.756   0.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.385   1.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.838   2.422   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.326   2.820   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.164   1.527   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.685   1.285   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.655   2.481   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.235  -0.153   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.206   1.043   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.756  -0.395   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.726   0.801   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.247   0.559   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.217   1.755   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.798  -0.879   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.828  -2.075   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.379  -3.513   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.866  -3.913   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.945  -5.451   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.507  -6.002   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.539  -4.804   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.307  -1.833   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.858  -3.271   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.337  -3.029   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.816  -2.787   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.265  -1.349   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.433  -1.190   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.884  -2.663   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.194   0.331   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   39                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   36                                             
CONECT   20   19                                                            
CONECT   21   19   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
CONECT   32   26   21   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   19   37                                                  
CONECT   37   36    8   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   16   12                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₇

Average Mass

538.6810 Da

Monoisotopic Mass

538.29305 Da

IUPAC Name

(1R,2R,5R,6R,11R,12S,13R,16R,17R,19S,20R)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{16,20}]icos-9-en-8-one

Traditional Name

(1R,2R,5R,6R,11R,12S,13R,16R,17R,19S,20R)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{16,20}]icos-9-en-8-one

CAS Registry Number

Not Available

SMILES

CC(C)=C(C)C(=O)[C@H]1C[C@@H](O)[C@@]2(C)CO[C@@H]3[C@@H]2[C@@]1(C)[C@H]1CC[C@@]2(C)[C@@H](OC(=O)C=C2[C@]1(C)[C@@H]3O)C1=COC=C1

InChI Identifier

InChI=1S/C32H42O7/c1-16(2)17(3)24(35)19-12-22(33)30(5)15-38-25-26(30)31(19,6)20-8-10-29(4)21(32(20,7)27(25)36)13-23(34)39-28(29)18-9-11-37-14-18/h9,11,13-14,19-20,22,25-28,33,36H,8,10,12,15H2,1-7H3/t19-,20-,22-,25-,26+,27-,28+,29-,30-,31-,32-/m1/s1

InChI Key

VLCUGIGKHWIPRQ-RCDKRZEWSA-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 terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Naphthopyran
Naphthofuran
Naphthalene
Dihydropyranone
Alpha-branched alpha,beta-unsaturated-ketone
Pyran
Heteroaromatic compound
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Furan
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
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	4.1	ChemAxon
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	145.65 m³·mol⁻¹	ChemAxon
Polarizability	58.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

C00037491

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

101026859

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Siddiqui BS, Afshan F, Ghiasuddin, Faizi S, Naqvi SN, Tariq RM: Two insecticidal tetranortriterpenoids from Azadirachta indica. Phytochemistry. 2000 Feb;53(3):371-6. doi: 10.1016/s0031-9422(99)00548-8. [PubMed:10703059 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one (NP0324239)

MOL for NP0324239 ((1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one)

3D MOL for NP0324239 ((1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one)

3D SDF for NP0324239 ((1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one)

3D-SDF for NP0324239 ((1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one)

PDB for NP0324239 ((1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one)

3D PDB for NP0324239 ((1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one)

SMILES for NP0324239 ((1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one)

INCHI for NP0324239 ((1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one)

Structure for NP0324239 ((1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one)

3D Structure for NP0324239 ((1r,2r,5r,6r,11r,12s,13r,16r,17r,19s,20r)-19-(2,3-dimethylbut-2-enoyl)-6-(furan-3-yl)-12,17-dihydroxy-1,5,11,16-tetramethyl-7,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁰]icos-9-en-8-one)