NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate (NP0197987)

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Record Information

Version

2.0

Created at

2022-09-04 16:21:18 UTC

Updated at

2022-09-04 16:21:18 UTC

NP-MRD ID

NP0197987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate

Description

CHEMBL375279 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate is found in Pseudolarix amabilis. Based on a literature review very few articles have been published on CHEMBL375279.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218212D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042218212D          

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   -1.8750   -2.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -4.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -4.6065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7046   -5.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -5.8902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3322   -6.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -7.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -5.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8146   -5.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -4.7048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9282   -4.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -4.2441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5594   -3.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    0.8827    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  1  0  0  0
 17 38  1  0  0  0  0
 38 39  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0197987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@]12CC=C(C)[C@H](O)C[C@]11CC[C@H]2[C@](C)(OC1=O)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O12/c1-14-7-11-28(39-16(3)30)19-8-10-27(28,12-17(14)31)25(36)40-26(19,4)9-5-6-15(2)23(35)38-24-22(34)21(33)20(32)18(13-29)37-24/h5-7,9,17-22,24,29,31-34H,8,10-13H2,1-4H3/b9-5+,15-6+/t17-,18-,19+,20-,21+,22-,24+,26-,27+,28+/m1/s1

> <INCHI_KEY>
BKRBXZYJRMXVNW-PZUIDARMSA-N

> <FORMULA>
C28H38O12

> <MOLECULAR_WEIGHT>
566.6

> <EXACT_MASS>
566.236326664

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.003266553530636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0^{1,7}]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate

> <JCHEM_LOGP>
0.1111409239999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.178800059590198

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193944228675948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938228983064

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999997

> <JCHEM_REFRACTIVITY>
138.59190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0^{1,7}]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.977   0.146   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.559  -0.455   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.370  -1.983   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.833   0.596   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.557  -0.327   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.482  -1.558   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.022  -1.603   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.016  -0.427   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.632  -0.664   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.152   1.111   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.751   2.765   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.350   1.792   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.943   1.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.488   1.132   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.752  -0.221   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.350  -1.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.833  -2.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.214  -3.147   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.708  -3.507   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.822  -5.159   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.545  -6.019   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.839  -5.342   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.945  -3.806   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.117  -6.202   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.500  -5.526   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.010  -7.739   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.288  -8.599   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.182 -10.135   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.459 -10.995   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.353 -12.531   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.970 -13.208   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.843 -10.319   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.121 -11.179   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.949  -8.782   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.333  -8.106   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.672  -7.922   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.778  -6.386   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.083  -1.157   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.159   0.381   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.410   1.648   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13   16                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    5   14   39                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    5   17                                                  
CONECT   17   16   18   19   38                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   17   39                                                       
CONECT   39   38   13   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₁₂

Average Mass

566.6000 Da

Monoisotopic Mass

566.23633 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0^{1,7}]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@]12CC=C(C)[C@H](O)C[C@]11CC[C@H]2[C@](C)(OC1=O)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C28H38O12/c1-14-7-11-28(39-16(3)30)19-8-10-27(28,12-17(14)31)25(36)40-26(19,4)9-5-6-15(2)23(35)38-24-22(34)21(33)20(32)18(13-29)37-24/h5-7,9,17-22,24,29,31-34H,8,10-13H2,1-4H3/b9-5+,15-6+/t17-,18-,19+,20-,21+,22-,24+,26-,27+,28+/m1/s1

InChI Key

BKRBXZYJRMXVNW-PZUIDARMSA-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
Pseudolarix amabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Prenyldaucane diterpenoid
Hexose monosaccharide
Tricarboxylic acid or derivatives
Caprolactone
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Oxepane
Oxane
Monosaccharide
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
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	0.11	ChemAxon
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	138.59 m³·mol⁻¹	ChemAxon
Polarizability	58 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

Not Available

Chemspider ID

23281344

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44421306

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate (NP0197987)

MOL for NP0197987 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate)

3D MOL for NP0197987 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate)

3D SDF for NP0197987 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate)

3D-SDF for NP0197987 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate)

PDB for NP0197987 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate)

3D PDB for NP0197987 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate)

SMILES for NP0197987 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate)

INCHI for NP0197987 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate)

Structure for NP0197987 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate)

3D Structure for NP0197987 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2e,4e)-5-[(1r,3r,7s,8s,9r)-7-(acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate)