NP-MRD: Showing NP-Card for (2e)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid (NP0256826)

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Record Information

Version

1.0

Created at

2022-09-07 21:46:49 UTC

Updated at

2022-09-07 21:46:50 UTC

NP-MRD ID

NP0256826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid

Description

Bafilomycin C1 belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (2e)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid is found in Streptomyces griseus. It was first documented in 2016 (PMID: 27608853). Based on a literature review a significant number of articles have been published on Bafilomycin C1 (PMID: 29134406) (PMID: 33636028) (PMID: 29752478) (PMID: 29391532).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223462D          

 51 52  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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 30 48  1  0  0  0  0
 23 49  1  0  0  0  0
 49 50  1  0  0  0  0
  3 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072223462D          

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    2.2491   -0.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 44 48  1  0  0  0  0
 30 48  1  0  0  0  0
 23 49  1  0  0  0  0
 49 50  1  0  0  0  0
  3 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0256826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1\C=C\C=C(C)\CC(C)C(O)C(C)\C=C(/C)\C=C(OC)\C(=O)OC1C(C)C(O)C(C)C1(O)CC(OC(=O)\C=C\C(O)=O)C(C)C(O1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12+,16-15+,22-13+,23-18+,30-19-

> <INCHI_KEY>
WUDBXVQNMOTFEE-FUGNQFJWSA-N

> <FORMULA>
C39H60O12

> <MOLECULAR_WEIGHT>
720.897

> <EXACT_MASS>
720.408477372

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.38653355697626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyl-6-(propan-2-yl)oxan-4-yl)oxy]-4-oxobut-2-enoic acid

> <JCHEM_LOGP>
5.938413049666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.688235748712135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2176084544747052

> <JCHEM_PKA_STRONGEST_BASIC>
-0.734456827389011

> <JCHEM_POLAR_SURFACE_AREA>
178.27999999999994

> <JCHEM_REFRACTIVITY>
195.6430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.294  -0.736   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.467   0.563   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.929   0.495   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.562   1.991   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.804   2.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.940   1.862   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.603   4.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.099   4.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.032   6.123   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.621   4.350   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.148   5.797   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.938   3.551   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.978   4.687   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.848   2.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.614   0.787   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.076   0.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.980  -0.709   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.738  -1.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.939  -2.936   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.443  -3.302   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.511  -4.840   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.877  -5.551   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.921  -3.067   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.395  -4.515   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.385  -5.694   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.878  -4.782   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.888  -3.602   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.351  -6.229   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.835  -6.497   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.341  -7.409   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.331  -6.229   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.008  -8.179   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.008  -9.719   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.674 -10.489   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.674 -12.029   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.008 -12.799   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.340 -12.799   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.340 -14.339   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.007 -15.109   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.007 -16.649   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.327 -14.339   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.341 -10.489   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.341 -12.029   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.675  -9.719   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.009 -10.489   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.342  -9.719   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.009 -12.029   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.675  -8.179   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.605  -2.269   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.694  -1.027   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.198  -1.393   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   49                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   48                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   33   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   44   30                                                       
CONECT   49   23   50                                                       
CONECT   50   49    3   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Value	Source
Bafilomycin-C1	MeSH

Chemical Formula

C₃₉H₆₀O₁₂

Average Mass

720.8970 Da

Monoisotopic Mass

720.40848 Da

IUPAC Name

(2E)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyl-6-(propan-2-yl)oxan-4-yl)oxy]-4-oxobut-2-enoic acid

Traditional Name

(2E)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1\C=C\C=C(C)\CC(C)C(O)C(C)\C=C(/C)\C=C(OC)\C(=O)OC1C(C)C(O)C(C)C1(O)CC(OC(=O)\C=C\C(O)=O)C(C)C(O1)C(C)C

InChI Identifier

InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12+,16-15+,22-13+,23-18+,30-19-

InChI Key

WUDBXVQNMOTFEE-FUGNQFJWSA-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
Streptomyces griseus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.94	ChemAxon
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	195.64 m³·mol⁻¹	ChemAxon
Polarizability	78.39 Å³	ChemAxon
Number of Rings	2	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

C00014996

Chemspider ID

8525385

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10349930

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mevers E, Sauri J, Liu Y, Moser A, Ramadhar TR, Varlan M, Williamson RT, Martin GE, Clardy J: Homodimericin A: A Complex Hexacyclic Fungal Metabolite. J Am Chem Soc. 2016 Sep 28;138(38):12324-7. doi: 10.1021/jacs.6b07588. Epub 2016 Sep 16. [PubMed:27608853 ]
Mevers E, Chouvenc T, Su NY, Clardy J: Chemical Interaction among Termite-Associated Microbes. J Chem Ecol. 2017 Dec;43(11-12):1078-1085. doi: 10.1007/s10886-017-0900-6. Epub 2017 Nov 13. [PubMed:29134406 ]
Zhu C, Lew CI, Neuhaus GF, Adpressa DA, Zakharov LN, Kaweesa EN, Plitzko B, Loesgen S: Biodiversity, Bioactivity, and Metabolites of High Desert Derived Oregonian Soil Bacteria. Chem Biodivers. 2021 Apr;18(4):e2100046. doi: 10.1002/cbdv.202100046. Epub 2021 Mar 24. [PubMed:33636028 ]
Gao X, Han L, Ding N, Mu Y, Guan P, Hu C, Huang X: Bafilomycin C1 induces G0/G1 cell-cycle arrest and mitochondrial-mediated apoptosis in human hepatocellular cancer SMMC7721 cells. J Antibiot (Tokyo). 2018 Sep;71(9):808-817. doi: 10.1038/s41429-018-0066-7. Epub 2018 May 11. [PubMed:29752478 ]
Su H, Han L, Ding N, Guan P, Hu C, Huang X: Bafilomycin C1 exert antifungal effect through disturbing sterol biosynthesis in Candida albicans. J Antibiot (Tokyo). 2018 Mar;71(4):467-476. doi: 10.1038/s41429-017-0009-8. Epub 2018 Feb 1. [PubMed:29391532 ]
LOTUS database [Link]

Showing NP-Card for (2e)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid (NP0256826)

MOL for NP0256826 ((2e)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

3D MOL for NP0256826 ((2e)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

3D SDF for NP0256826 ((2e)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

3D-SDF for NP0256826 ((2e)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

PDB for NP0256826 ((2e)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

3D PDB for NP0256826 ((2e)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

SMILES for NP0256826 ((2e)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

INCHI for NP0256826 ((2e)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

Structure for NP0256826 ((2e)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

3D Structure for NP0256826 ((2e)-4-[(2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)