NP-MRD: Showing NP-Card for (2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate (NP0168562)

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Record Information

Version

2.0

Created at

2022-09-03 04:23:46 UTC

Updated at

2022-09-03 04:23:47 UTC

NP-MRD ID

NP0168562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate

Description

(2R,3S,4R,5R,6R)-6-{[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. (2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate is found in Youngia japonica. Based on a literature review very few articles have been published on (2R,3S,4R,5R,6R)-6-{[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032206232D          

 39 43  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309032206232D          

 39 43  0  0  1  0            999 V2000
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   -1.0191    6.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    7.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    7.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    6.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    2.8924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0980    3.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    2.0766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3439    1.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  2  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  6  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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  6  0  0  0
 14 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  6  0  0  0
  6 39  1  0  0  0  0
 12 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168562

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4CCC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O10/c1-13-4-9-18-14(2)28(35)39-26(18)23-15(3)20(11-19(13)23)36-29-25(34)24(33)27(21(12-30)37-29)38-22(32)10-16-5-7-17(31)8-6-16/h5-8,18-21,23-27,29-31,33-34H,1-4,9-12H2/t18-,19-,20-,21+,23-,24+,25+,26-,27+,29+/m0/s1

> <INCHI_KEY>
HFXZKIOFAZMBQD-KREQUMSXSA-N

> <FORMULA>
C29H34O10

> <MOLECULAR_WEIGHT>
542.581

> <EXACT_MASS>
542.215197295

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.02786279020273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-6-{[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
2.0455084129999994

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.269267748545811

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495690432673445

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9818004541922125

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
135.75450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-6-{[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      10.530  -1.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.245  -1.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.176   0.433   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.380   1.393   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.691   0.843   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.843  -0.442   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.803  -1.646   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.461  -3.148   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.073  -3.816   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.686  -3.148   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.482  -4.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.343  -1.646   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.901  -1.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.970   0.433   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.766   1.393   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.996   2.916   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.429   3.479   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.659   5.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.092   5.564   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.322   7.087   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.455   5.962   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.684   7.485   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.480   8.445   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.047   7.882   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.710   9.968   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.506  10.928   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.928  10.365   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.132  11.325   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.902  12.848   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.106  13.808   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.469  13.411   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.735  12.451   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.021   5.399   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.183   6.359   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.792   3.876   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.642   3.314   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.455   0.843   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.996   2.285   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.303  -0.442   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   39                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   33                                                  
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                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
CONECT   33   21   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   16   36                                                  
CONECT   36   35                                                            
CONECT   37   14   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    6   12                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,4R,5R,6R)-6-{[(3as,6ar,8S,9ar,9BS)-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetic acid	Generator

Chemical Formula

C₂₉H₃₄O₁₀

Average Mass

542.5810 Da

Monoisotopic Mass

542.21520 Da

IUPAC Name

(2R,3S,4R,5R,6R)-6-{[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate

Traditional Name

(2R,3S,4R,5R,6R)-6-{[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4CCC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C29H34O10/c1-13-4-9-18-14(2)28(35)39-26(18)23-15(3)20(11-19(13)23)36-29-25(34)24(33)27(21(12-30)37-29)38-22(32)10-16-5-7-17(31)8-6-16/h5-8,18-21,23-27,29-31,33-34H,1-4,9-12H2/t18-,19-,20-,21+,23-,24+,25+,26-,27+,29+/m0/s1

InChI Key

HFXZKIOFAZMBQD-KREQUMSXSA-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
Youngia japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Guaianolides and derivatives

Alternative Parents

Substituents

Guaianolide-skeleton
Terpene glycoside
Guaiane sesquiterpenoid
Sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Benzenoid
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Secondary alcohol
Lactone
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Organooxygen compound
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	1.12	ALOGPS
logP	2.05	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.75 m³·mol⁻¹	ChemAxon
Polarizability	57.03 Å³	ChemAxon
Number of Rings	5	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

10270507

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21636228

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate (NP0168562)

MOL for NP0168562 ((2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

3D MOL for NP0168562 ((2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

3D SDF for NP0168562 ((2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

3D-SDF for NP0168562 ((2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

PDB for NP0168562 ((2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

3D PDB for NP0168562 ((2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

SMILES for NP0168562 ((2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

INCHI for NP0168562 ((2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

Structure for NP0168562 ((2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

3D Structure for NP0168562 ((2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)