NP-MRD: Showing NP-Card for (1s,2s,4s,5s,6s,10s)-2-(hydroxymethyl)-10-{[(2s,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0145118)

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Record Information

Version

2.0

Created at

2022-09-02 00:14:58 UTC

Updated at

2022-09-02 00:14:58 UTC

NP-MRD ID

NP0145118

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5s,6s,10s)-2-(hydroxymethyl)-10-{[(2s,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. (1s,2s,4s,5s,6s,10s)-2-(hydroxymethyl)-10-{[(2s,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Kigelia africana, Stereospermum cylindricum, Veronica anagallis-aquatica, Veronica bellidioides, Veronica cymbalaria and Veronica officinalis. Based on a literature review very few articles have been published on (1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022202142D          

 37 41  0  0  1  0            999 V2000
    3.3460    2.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022202142D          

 37 41  0  0  1  0            999 V2000
    3.3460    2.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 19 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 37 36  1  1  0  0  0
 14 37  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H](OC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11-,14+,16+,17+,18+,19-,20-,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
MZQXNUBTVLKMLP-TWRVJLRFSA-N

> <FORMULA>
C24H28O13

> <MOLECULAR_WEIGHT>
524.475

> <EXACT_MASS>
524.152990962

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.02122785245374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-1.0050435349999993

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.060691077825103

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.20817171940093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601929344

> <JCHEM_POLAR_SURFACE_AREA>
208.13

> <JCHEM_REFRACTIVITY>
120.721

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <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  O   UNK     0       6.246   3.899   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.360   2.363   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.747   1.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.020   2.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.407   1.891   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.680   2.758   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.067   2.088   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.181   0.553   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.568  -0.117   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.907  -0.314   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.021  -1.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.521   0.355   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.087   1.497   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.200  -0.039   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.510  -0.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.988  -0.419   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.101  -1.484   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.734  -2.980   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.256  -3.411   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.889  -4.906   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -5.971   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.480  -5.541   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.592  -6.606   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.071  -6.175   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.437  -4.680   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.226  -8.102   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.338  -9.167   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.747  -8.532   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.381 -10.028   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.635  -7.467   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.157  -7.898   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.143  -2.345   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.608  -2.459   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.560  -3.998   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.204  -4.727   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.082  -2.251   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.025  -1.034   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
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    5                                                       
CONECT   13    2   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   19   15   33                                                  
CONECT   33   32   34   36   37                                             
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   14   33                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,4S,5S,6S,10S)-2-(Hydroxymethyl)-10-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₂₄H₂₈O₁₃

Average Mass

524.4750 Da

Monoisotopic Mass

524.15299 Da

IUPAC Name

(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H](OC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11-,14+,16+,17+,18+,19-,20-,21-,22-,23-,24+/m0/s1

InChI Key

MZQXNUBTVLKMLP-TWRVJLRFSA-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
Kigelia africana	LOTUS Database	35616633
Stereospermum cylindricum	LOTUS Database	35616633
Veronica anagallis-aquatica	LOTUS Database	35616633
Veronica bellidioides	LOTUS Database	35616633
Veronica cymbalaria	LOTUS Database	35616633
Veronica officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid ester
Hexose monosaccharide
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	0.13	ALOGPS
logP	-1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	208.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	120.72 m³·mol⁻¹	ChemAxon
Polarizability	51.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

159717920

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,5s,6s,10s)-2-(hydroxymethyl)-10-{[(2s,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0145118)

MOL for NP0145118 ((1s,2s,4s,5s,6s,10s)-2-(hydroxymethyl)-10-{[(2s,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0145118 ((1s,2s,4s,5s,6s,10s)-2-(hydroxymethyl)-10-{[(2s,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0145118 ((1s,2s,4s,5s,6s,10s)-2-(hydroxymethyl)-10-{[(2s,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0145118 ((1s,2s,4s,5s,6s,10s)-2-(hydroxymethyl)-10-{[(2s,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0145118 ((1s,2s,4s,5s,6s,10s)-2-(hydroxymethyl)-10-{[(2s,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0145118 ((1s,2s,4s,5s,6s,10s)-2-(hydroxymethyl)-10-{[(2s,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0145118 ((1s,2s,4s,5s,6s,10s)-2-(hydroxymethyl)-10-{[(2s,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0145118 ((1s,2s,4s,5s,6s,10s)-2-(hydroxymethyl)-10-{[(2s,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0145118 ((1s,2s,4s,5s,6s,10s)-2-(hydroxymethyl)-10-{[(2s,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0145118 ((1s,2s,4s,5s,6s,10s)-2-(hydroxymethyl)-10-{[(2s,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)