NP-MRD: Showing NP-Card for (2s,3s,5s,7r,10r,11r)-19-[(2e,4e)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0²,⁷.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]henicosa-1(21),13,15,17,19-pentaene-6,8,12-trione (NP0235488)

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Record Information

Version

2.0

Created at

2022-09-06 18:08:38 UTC

Updated at

2022-09-06 18:08:38 UTC

NP-MRD ID

NP0235488

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,5s,7r,10r,11r)-19-[(2e,4e)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0²,⁷.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]henicosa-1(21),13,15,17,19-pentaene-6,8,12-trione

Description

Ustilobisorbicillinol A belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. (2s,3s,5s,7r,10r,11r)-19-[(2e,4e)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0²,⁷.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]henicosa-1(21),13,15,17,19-pentaene-6,8,12-trione is found in Ustilaginoidea virens. Based on a literature review very few articles have been published on Ustilobisorbicillinol A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220082D          

 45 50  0  0  1  0            999 V2000
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M  END

     RDKit          2D

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M  END


  Mrv1652309062220082D          

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    3.9569    0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934    1.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -1.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -0.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0235   -0.0014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7425   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -1.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613    0.5208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0713    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    1.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    1.0628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2886    1.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    0.3451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1162    0.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    0.0963    0.0000 C   0  0  1  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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 27 29  1  0  0  0  0
 29 30  2  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
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 11  1  1  0  0  0
 36 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C=C\C(O)=C1[C@H]2[C@@H]3C(=O)C4=C([C@@H]5[C@]3(O)O[C@]2(C)C(=O)[C@@]5(C)C1=O)C1=CC(C(=O)\C=C\C=C\C)=C(O)C(C)=C1C(O)=C4O

> <INCHI_IDENTIFIER>
InChI=1S/C35H32O10/c1-6-8-10-12-18(36)16-14-17-20(15(3)26(16)38)28(40)29(41)23-21(17)30-33(4)31(42)22(19(37)13-11-9-7-2)24-25(27(23)39)35(30,44)45-34(24,5)32(33)43/h6-14,24-25,30,37-38,40-41,44H,1-5H3/b8-6+,9-7+,12-10+,13-11+,22-19?/t24-,25+,30-,33+,34-,35+/m0/s1

> <INCHI_KEY>
WTLLQIFQVMECCR-PADNCOKGSA-N

> <FORMULA>
C35H32O10

> <MOLECULAR_WEIGHT>
612.631

> <EXACT_MASS>
612.19954723

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.28399044843782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5S,7R,10R,11R)-19-[(2E,4E)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0^{2,7}.0^{3,11}.0^{5,10}.0^{16,21}]henicosa-1(13),14,16(21),17,19-pentaene-6,8,12-trione

> <JCHEM_LOGP>
6.29831978

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.807094612325811

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.786454756283852

> <JCHEM_PKA_STRONGEST_BASIC>
-4.452952823364197

> <JCHEM_POLAR_SURFACE_AREA>
178.65999999999997

> <JCHEM_REFRACTIVITY>
170.64310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5S,7R,10R,11R)-19-[(2E,4E)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0^{2,7}.0^{3,11}.0^{5,10}.0^{16,21}]henicosa-1(13),14,16(21),17,19-pentaene-6,8,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      12.886   4.354   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.511   3.661   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.222   4.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.848   3.811   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.559   4.654   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.184   3.960   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.896   4.804   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.098   2.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.723   1.729   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.636   0.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.262  -0.502   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.175  -2.040   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.463  -2.884   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.377  -4.421   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.838  -2.190   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.126  -3.034   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.925  -0.652   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.300   0.042   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.588  -0.802   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.386   1.579   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.761   2.273   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.645  -2.282   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.851  -3.602   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.125  -0.767   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.044  -0.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.386  -0.674   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.922  -2.118   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.940  -3.304   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.440  -2.376   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.423  -1.190   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.941  -1.447   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.923  -0.261   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.441  -0.519   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.988   0.671   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.343   1.403   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.114   0.972   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.133   2.492   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.840   2.362   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.018   3.353   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.344   1.984   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.539   3.511   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.967   2.073   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.446   0.644   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.950   0.316   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.400   0.180   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   45                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    8   21                                                  
CONECT   21   20                                                            
CONECT   22   12   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   43                                                  
CONECT   25   24   26   40                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   26   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   45                                             
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   25   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   24   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   11   36                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₂O₁₀

Average Mass

612.6310 Da

Monoisotopic Mass

612.19955 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C\C=C\C(O)=C1[C@H]2[C@@H]3C(=O)C4=C([C@@H]5[C@]3(O)O[C@]2(C)C(=O)[C@@]5(C)C1=O)C1=CC(C(=O)\C=C\C=C\C)=C(O)C(C)=C1C(O)=C4O

InChI Identifier

InChI=1S/C35H32O10/c1-6-8-10-12-18(36)16-14-17-20(15(3)26(16)38)28(40)29(41)23-21(17)30-33(4)31(42)22(19(37)13-11-9-7-2)24-25(27(23)39)35(30,44)45-34(24,5)32(33)43/h6-14,24-25,30,37-38,40-41,44H,1-5H3/b8-6+,9-7+,12-10+,13-11+,22-19?/t24-,25+,30-,33+,34-,35+/m0/s1

InChI Key

WTLLQIFQVMECCR-PADNCOKGSA-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
Ustilaginoidea virens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
Naphthopyran
Naphthofuran
1-naphthol
2-naphthol
Tetralin
Naphthalene
Aryl alkyl ketone
Aryl ketone
Pyran
Oxane
Vinylogous acid
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Enone
Cyclic alcohol
Acryloyl-group
Ketone
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

146683169

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,5s,7r,10r,11r)-19-[(2e,4e)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0²,⁷.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]henicosa-1(21),13,15,17,19-pentaene-6,8,12-trione (NP0235488)

MOL for NP0235488 ((2s,3s,5s,7r,10r,11r)-19-[(2e,4e)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0²,⁷.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]henicosa-1(21),13,15,17,19-pentaene-6,8,12-trione)

3D MOL for NP0235488 ((2s,3s,5s,7r,10r,11r)-19-[(2e,4e)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0²,⁷.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]henicosa-1(21),13,15,17,19-pentaene-6,8,12-trione)

3D SDF for NP0235488 ((2s,3s,5s,7r,10r,11r)-19-[(2e,4e)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0²,⁷.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]henicosa-1(21),13,15,17,19-pentaene-6,8,12-trione)

3D-SDF for NP0235488 ((2s,3s,5s,7r,10r,11r)-19-[(2e,4e)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0²,⁷.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]henicosa-1(21),13,15,17,19-pentaene-6,8,12-trione)

PDB for NP0235488 ((2s,3s,5s,7r,10r,11r)-19-[(2e,4e)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0²,⁷.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]henicosa-1(21),13,15,17,19-pentaene-6,8,12-trione)

3D PDB for NP0235488 ((2s,3s,5s,7r,10r,11r)-19-[(2e,4e)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0²,⁷.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]henicosa-1(21),13,15,17,19-pentaene-6,8,12-trione)

SMILES for NP0235488 ((2s,3s,5s,7r,10r,11r)-19-[(2e,4e)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0²,⁷.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]henicosa-1(21),13,15,17,19-pentaene-6,8,12-trione)

INCHI for NP0235488 ((2s,3s,5s,7r,10r,11r)-19-[(2e,4e)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0²,⁷.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]henicosa-1(21),13,15,17,19-pentaene-6,8,12-trione)

Structure for NP0235488 ((2s,3s,5s,7r,10r,11r)-19-[(2e,4e)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0²,⁷.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]henicosa-1(21),13,15,17,19-pentaene-6,8,12-trione)

3D Structure for NP0235488 ((2s,3s,5s,7r,10r,11r)-19-[(2e,4e)-hexa-2,4-dienoyl]-3,14,15,18-tetrahydroxy-9-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-5,7,17-trimethyl-4-oxahexacyclo[11.8.0.0²,⁷.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]henicosa-1(21),13,15,17,19-pentaene-6,8,12-trione)