NP-MRD: Showing NP-Card for 6-{[(3ar,4s,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate (NP0151398)

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Record Information

Version

2.0

Created at

2022-09-02 07:42:21 UTC

Updated at

2022-09-02 07:42:21 UTC

NP-MRD ID

NP0151398

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[(3ar,4s,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate

Description

6-{[(3AR,4S,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. 6-{[(3ar,4s,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate is found in Urospermum picroides. Based on a literature review very few articles have been published on 6-{[(3aR,4S,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022209422D          

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M  END

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M  END


  Mrv1652309022209422D          

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    7.2944    6.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957    2.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8809    1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    1.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9610   -1.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8079   -1.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  1  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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41  2  1  1  0  0  0
  6 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0151398

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC\C2=C/[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C\C(C=O)=C/CC2)C(O)C(O)C1OC(=O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O12/c1-15-24-20(33)9-17(12-30)3-2-4-18(10-21(24)39-28(15)37)14-38-29-26(36)25(35)27(22(13-31)40-29)41-23(34)11-16-5-7-19(32)8-6-16/h3,5-8,10,12,20-22,24-27,29,31-33,35-36H,1-2,4,9,11,13-14H2/b17-3+,18-10-/t20-,21+,22?,24+,25?,26?,27?,29?/m0/s1

> <INCHI_KEY>
SNCOMGZHOXWALF-NENSKQIUSA-N

> <FORMULA>
C29H34O12

> <MOLECULAR_WEIGHT>
574.579

> <EXACT_MASS>
574.205026535

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.76270176064479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(3aR,4S,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.4243742993333335

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.268085315239636

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495688436306228

> <JCHEM_PKA_STRONGEST_BASIC>
-2.936001258598795

> <JCHEM_POLAR_SURFACE_AREA>
189.28

> <JCHEM_REFRACTIVITY>
142.3512

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(3aR,4S,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.225  -1.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.990  -0.476   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.085   0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.486   0.820   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.990   2.016   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.258   0.049   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.082   0.015   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.876   1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.416   1.305   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.211   2.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.751   2.595   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.546   3.914   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.466   3.972   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.261   5.291   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.516   6.639   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.976   6.668   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.311   7.958   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.566   9.306   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.027   9.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.282  10.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.077  12.001   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.332  13.349   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.616  11.972   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.361  10.625   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.926   4.001   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.379   5.440   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.978   2.836   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.438   2.812   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.789   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.789   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.718  -2.634   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.994  -3.727   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.975  -2.533   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21                                                       
CONECT   28   16   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   11   31                                                  
CONECT   31   30                                                            
CONECT   32    8   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
6-{[(3ar,4S,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetic acid	Generator

Chemical Formula

C₂₉H₃₄O₁₂

Average Mass

574.5790 Da

Monoisotopic Mass

574.20503 Da

IUPAC Name

6-{[(3aR,4S,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate

Traditional Name

6-{[(3aR,4S,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC\C2=C/[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C\C(C=O)=C/CC2)C(O)C(O)C1OC(=O)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C29H34O12/c1-15-24-20(33)9-17(12-30)3-2-4-18(10-21(24)39-28(15)37)14-38-29-26(36)25(35)27(22(13-31)40-29)41-23(34)11-16-5-7-19(32)8-6-16/h3,5-8,10,12,20-22,24-27,29,31-33,35-36H,1-2,4,9,11,13-14H2/b17-3+,18-10-/t20-,21+,22?,24+,25?,26?,27?,29?/m0/s1

InChI Key

SNCOMGZHOXWALF-NENSKQIUSA-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
Urospermum picroides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Germacranolides and derivatives

Alternative Parents

Substituents

Terpene glycoside
Germacranolide
Sesquiterpenoid
Germacrane sesquiterpenoid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Gamma butyrolactone
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
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	0.88	ALOGPS
logP	0.42	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	142.35 m³·mol⁻¹	ChemAxon
Polarizability	57.76 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

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

162816841

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{[(3ar,4s,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate (NP0151398)

MOL for NP0151398 (6-{[(3ar,4s,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

3D MOL for NP0151398 (6-{[(3ar,4s,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

3D SDF for NP0151398 (6-{[(3ar,4s,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

3D-SDF for NP0151398 (6-{[(3ar,4s,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

PDB for NP0151398 (6-{[(3ar,4s,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

3D PDB for NP0151398 (6-{[(3ar,4s,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

SMILES for NP0151398 (6-{[(3ar,4s,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

INCHI for NP0151398 (6-{[(3ar,4s,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

Structure for NP0151398 (6-{[(3ar,4s,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)

3D Structure for NP0151398 (6-{[(3ar,4s,11ar)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-10-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate)