NP-MRD: Showing NP-Card for 4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0289787)

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Record Information

Version

2.0

Created at

2022-09-09 20:09:05 UTC

Updated at

2022-09-09 20:09:05 UTC

NP-MRD ID

NP0289787

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

4,5-Dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate 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. 4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Ainsliaea acerifolia. 4,5-Dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241501202D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004241501202D          

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    4.1573    0.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3522    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9972    2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7652    2.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8742    1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5192    1.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1063    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -2.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -2.6890    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289787

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2CC3C(C4OC(=O)C(=C)C4CCC3=C)C2=C)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O11/c1-13-4-7-17-14(2)29(37)41-27(17)24-15(3)21(11-18(13)24)38-30-28(26(36)25(35)22(12-31)39-30)40-23(34)9-6-16-5-8-19(32)20(33)10-16/h5-6,8-10,17-18,21-22,24-28,30-33,35-36H,1-4,7,11-12H2

> <INCHI_KEY>
XVWBUEBOHVMPCG-UHFFFAOYSA-N

> <FORMULA>
C30H34O11

> <MOLECULAR_WEIGHT>
570.591

> <EXACT_MASS>
570.210111915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.94660735985608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.5003685793333337

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.351006035884783

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208455095509672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084331506632

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
143.42969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       2.771  -4.622   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.001  -3.099   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.434  -2.536   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.664  -1.014   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.097  -0.451   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.327   1.072   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.123   2.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.192   3.570   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.750   4.111   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.790   2.907   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.250   2.907   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.402   1.622   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.083   2.032   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.287   1.072   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.152   3.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.437   4.419   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.290   4.111   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.632   5.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.020   6.281   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.407   5.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.611   6.573   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.638   1.622   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.097   0.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.301  -1.411   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.735  -0.849   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.964   0.674   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.760   1.634   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.398   1.237   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.627   2.760   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.061   3.322   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.291   4.845   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.724   5.408   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.928   4.447   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.362   5.010   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.699   2.925   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.903   1.965   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.265   2.362   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.072  -2.934   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.276  -3.894   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.638  -3.497   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.409  -5.019   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    9   21                                                  
CONECT   21   20                                                            
CONECT   22   10    7   23                                                  
CONECT   23   22                                                            
CONECT   24    5   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30                                                       
CONECT   38   24   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    3   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₀H₃₄O₁₁

Average Mass

570.5910 Da

Monoisotopic Mass

570.21011 Da

IUPAC Name

4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2CC3C(C4OC(=O)C(=C)C4CCC3=C)C2=C)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C30H34O11/c1-13-4-7-17-14(2)29(37)41-27(17)24-15(3)21(11-18(13)24)38-30-28(26(36)25(35)22(12-31)39-30)40-23(34)9-6-16-5-8-19(32)20(33)10-16/h5-6,8-10,17-18,21-22,24-28,30-33,35-36H,1-4,7,11-12H2

InChI Key

XVWBUEBOHVMPCG-UHFFFAOYSA-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
Ainsliaea acerifolia	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
Hydroxycinnamic acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Catechol
Styrene
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Gamma butyrolactone
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
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	2.05	ALOGPS
logP	2.5	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	143.43 m³·mol⁻¹	ChemAxon
Polarizability	58.95 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0289787)

MOL for NP0289787 (4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0289787 (4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0289787 (4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0289787 (4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0289787 (4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0289787 (4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0289787 (4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0289787 (4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0289787 (4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0289787 (4,5-dihydroxy-6-(hydroxymethyl)-2-({3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl}oxy)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)