NP-MRD: Showing NP-Card for (2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate (NP0297606)

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Record Information

Version

2.0

Created at

2022-09-10 08:06:08 UTC

Updated at

2022-09-10 08:06:09 UTC

NP-MRD ID

NP0297606

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate

Description

Stemphone belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. (2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate is found in Bipolaris bicolor and Bipolaris sacchari. (2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate was first documented in 2004 (PMID: 15289283). Based on a literature review a small amount of articles have been published on Stemphone (PMID: 16466023) (PMID: 18776655) (PMID: 18997390).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102210062D          

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M  END

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M  END


  Mrv1652309102210062D          

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    7.7974   -0.0454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6877   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5318   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8436   -0.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7172   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    0.7341    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  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  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 32  1  1  0  0  0
 19 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  6  0  0  0
 17 37  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0297606

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](CC[C@]4(C)[C@H]3[C@@H]2O)C(C)(C)O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h9,14,16,20-21,24-25,27,34-35H,10-13H2,1-8H3/b15-9+/t16-,20+,21+,24+,25+,27+,29-,30+/m0/s1

> <INCHI_KEY>
CGFWCZMBHASRBJ-CCZFOCGKSA-N

> <FORMULA>
C30H42O8

> <MOLECULAR_WEIGHT>
530.658

> <EXACT_MASS>
530.287968312

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.91366364879625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4E)-2-[(2R,4aR,4bS,5S,10aR,12aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate

> <JCHEM_LOGP>
3.028891247333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.46395194394842

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.760595831508972

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0935564768374126

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
143.71960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4E)-2-[(2R,4aR,4bS,5S,10aR,12aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       0.945   2.534   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.457   2.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.961   0.788   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.953  -0.376   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.473   0.497   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.482   1.661   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.978   3.117   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.465   3.408   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.986   4.281   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.978  -0.958   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.969  -2.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.490  -1.249   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.010  -4.450   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.018   0.788   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.531   0.497   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.027   1.952   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.067  -0.376   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.084  -2.122   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.596  -2.413   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.793  -3.634   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.375  -0.610   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.051  -2.704   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.539  -2.413   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.531  -3.577   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.994   1.370   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   35                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   34                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   23   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   19   35                                                  
CONECT   35   34   16   36                                                  
CONECT   36   35                                                            
CONECT   37   17   12   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₈

Average Mass

530.6580 Da

Monoisotopic Mass

530.28797 Da

IUPAC Name

(2S,3S,4E)-2-[(2R,4aR,4bS,5S,10aR,12aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate

Traditional Name

(2S,3S,4E)-2-[(2R,4aR,4bS,5S,10aR,12aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate

CAS Registry Number

Not Available

SMILES

C\C=C(/C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](CC[C@]4(C)[C@H]3[C@@H]2O)C(C)(C)O)C1=O

InChI Identifier

InChI=1S/C30H42O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h9,14,16,20-21,24-25,27,34-35H,10-13H2,1-8H3/b15-9+/t16-,20+,21+,24+,25+,27+,29-,30+/m0/s1

InChI Key

CGFWCZMBHASRBJ-CCZFOCGKSA-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
Bipolaris bicolor	LOTUS Database	35616633
Helminthosporium sacchari	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Tertiary alcohol
Vinylogous ester
Carboxylic acid ester
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.03	ChemAxon
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	143.72 m³·mol⁻¹	ChemAxon
Polarizability	57.91 Å³	ChemAxon
Number of Rings	4	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

C00023742

Chemspider ID

4945829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6441692

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Koyama N, Nagahiro T, Yamaguchi Y, Masuma R, Tomoda H, Omura S: Stemphones, novel potentiators of imipenem activity against methicillin-resistant staphylococcus aureus, produced by Aspergillus sp. FKI-2136. J Antibiot (Tokyo). 2005 Nov;58(11):695-703. doi: 10.1038/ja.2005.95. [PubMed:16466023 ]
Yamazaki H, Koyama N, Omura S, Tomoda H: Structure-activity relationships of stemphones, potentiators of imipenem activity against methicillin-resistant Staphylococcus aureus. J Antibiot (Tokyo). 2008 Jul;61(7):426-41. doi: 10.1038/ja.2008.59. [PubMed:18776655 ]
Koyama N, Kobayashi K, Yamazaki H, Tomoda H: Inhibition of lipid droplet accumulation in mouse macrophages by stemphone derivatives. J Antibiot (Tokyo). 2008 Aug;61(8):509-14. doi: 10.1038/ja.2008.68. [PubMed:18997390 ]
Nobe K, Miyatake M, Nobe H, Sakai Y, Takashima J, Momose K: Novel diacylglycerol kinase inhibitor selectively suppressed an U46619-induced enhancement of mouse portal vein contraction under high glucose conditions. Br J Pharmacol. 2004 Sep;143(1):166-78. doi: 10.1038/sj.bjp.0705910. Epub 2004 Aug 2. [PubMed:15289283 ]
LOTUS database [Link]

Showing NP-Card for (2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate (NP0297606)

MOL for NP0297606 ((2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate)

3D MOL for NP0297606 ((2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate)

3D SDF for NP0297606 ((2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate)

3D-SDF for NP0297606 ((2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate)

PDB for NP0297606 ((2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate)

3D PDB for NP0297606 ((2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate)

SMILES for NP0297606 ((2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate)

INCHI for NP0297606 ((2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate)

Structure for NP0297606 ((2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate)

3D Structure for NP0297606 ((2s,3s,4e)-2-[(2r,4ar,4bs,5s,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate)