NP-MRD: Showing NP-Card for (2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0312115)

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Record Information

Version

2.0

Created at

2022-09-11 08:37:40 UTC

Updated at

2022-09-11 08:37:40 UTC

NP-MRD ID

NP0312115

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

Cistanoside F belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. (2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Acanthus ilicifolius, Buddleja officinalis, Cistanche deserticola, Cistanche salsa, Plantago depressa, Plantago lanceolata, Premna odorata, Rehmannia glutinosa, Scrophularia ningpoensis, Sesamum indicum and Stachys byzantina. (2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate was first documented in 2018 (PMID: 29584748). Based on a literature review a small amount of articles have been published on Cistanoside F (PMID: 35285206) (PMID: 35534249) (PMID: 33310479) (PMID: 32116723).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210372D          

 34 35  0  0  1  0            999 V2000
    2.3349   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.5691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8099   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1599   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END

     RDKit          3D

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 33  2  1  0
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M  END


  Mrv1652309112210372D          

 34 35  0  0  1  0            999 V2000
    2.3349   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0312115

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O13/c1-9-16(29)17(30)18(31)21(32-9)34-20(14(27)8-23)19(13(26)7-22)33-15(28)5-3-10-2-4-11(24)12(25)6-10/h2-6,8-9,13-14,16-22,24-27,29-31H,7H2,1H3/b5-3+/t9-,13+,14-,16-,17+,18+,19+,20+,21-/m0/s1

> <INCHI_KEY>
KARNWFDIYRKBOE-BHSPTIPFSA-N

> <FORMULA>
C21H28O13

> <MOLECULAR_WEIGHT>
488.442

> <EXACT_MASS>
488.152990962

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.29318443974325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-1.865526167333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912830605914678

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207917277634932

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5332095012900684

> <JCHEM_POLAR_SURFACE_AREA>
223.66999999999996

> <JCHEM_REFRACTIVITY>
111.74470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       4.358  -2.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.898  -2.929   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668  -4.263   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.208  -4.263   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.978  -5.596   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.208  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.898  -5.596   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.898  -8.264   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.358  -8.264   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.978  -8.264   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.208  -9.597   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.978 -10.931   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.518 -10.931   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.208 -12.265   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.978 -13.598   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.208 -14.932   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.978 -16.266   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.208 -17.599   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -17.599   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.898 -18.933   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.898 -16.266   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.358 -16.266   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668 -14.932   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.518  -8.264   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.288  -9.597   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.288  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.828  -6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.978  -2.929   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.518  -2.929   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.208  -1.595   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.978  -0.262   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -1.595   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.898  -0.262   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17                                                       
CONECT   25   11   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29    4   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    2   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₁₃

Average Mass

488.4420 Da

Monoisotopic Mass

488.15299 Da

IUPAC Name

(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H28O13/c1-9-16(29)17(30)18(31)21(32-9)34-20(14(27)8-23)19(13(26)7-22)33-15(28)5-3-10-2-4-11(24)12(25)6-10/h2-6,8-9,13-14,16-22,24-27,29-31H,7H2,1H3/b5-3+/t9-,13+,14-,16-,17+,18+,19+,20+,21-/m0/s1

InChI Key

KARNWFDIYRKBOE-BHSPTIPFSA-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
Acanthus ilicifolius	LOTUS Database	35616633
Buddleja officinalis	LOTUS Database	35616633
Cistanche deserticola	LOTUS Database	35616633
Cistanche salsa	LOTUS Database	35616633
Plantago depressa	LOTUS Database	35616633
Plantago lanceolata	LOTUS Database	35616633
Premna odorata	LOTUS Database	35616633
Rehmannia glutinosa	LOTUS Database	35616633
Scrophularia ningpoensis	LOTUS Database	35616633
Sesamum indicum	LOTUS Database	35616633
Stachys byzantina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Alpha-hydroxyaldehyde
Carboxylic acid ester
Secondary alcohol
Acetal
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organic oxygen compound
Aldehyde
Carbonyl group
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.9	ChemAxon
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	111.74 m³·mol⁻¹	ChemAxon
Polarizability	45.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00035259

Chemspider ID

57621542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101688189

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Han DE, Yue ZS, Li HW, Liu GZ, Cai BR, Tian P: [Anti-depressant components and mechanism of Rehmanniae Radix based on UPLC-Q-Orbitrap HRMS and network pharmacology]. Zhongguo Zhong Yao Za Zhi. 2022 Feb;47(4):1051-1063. doi: 10.19540/j.cnki.cjcmm.20210811.404. [PubMed:35285206 ]
Cao ZY, Liu JT, Han YQ, Zhang TJ, Xu J: [Identification of Q-markers for Cistanches Herba based on HPLC-Q-TOF-MS/MS and network pharmacology]. Zhongguo Zhong Yao Za Zhi. 2022 Apr;47(7):1790-1801. doi: 10.19540/j.cnki.cjcmm.20211210.201. [PubMed:35534249 ]
Li T, Cao L, Tang H, Li J, Tu P, Song Q, Song Y: Liquid chromatography-three-dimensional mass spectrometry enables confirmative structural annotation of cistanoside F metabolites in rat. J Chromatogr B Analyt Technol Biomed Life Sci. 2021 Jan 1;1162:122457. doi: 10.1016/j.jchromb.2020.122457. Epub 2020 Nov 26. [PubMed:33310479 ]
Gong X, Wang J, Zhang M, Wang P, Wang C, Shi R, Zang E, Zhang M, Zhang C, Li M: Bioactivity, Compounds Isolated, Chemical Qualitative, and Quantitative Analysis of Cymbaria daurica Extracts. Front Pharmacol. 2020 Feb 7;11:48. doi: 10.3389/fphar.2020.00048. eCollection 2020. [PubMed:32116723 ]
Fuji Y, Uchida A, Fukahori K, Chino M, Ohtsuki T, Matsufuji H: Chemical characterization and biological activity in young sesame leaves (Sesamum indicum L.) and changes in iridoid and polyphenol content at different growth stages. PLoS One. 2018 Mar 27;13(3):e0194449. doi: 10.1371/journal.pone.0194449. eCollection 2018. [PubMed:29584748 ]
LOTUS database [Link]

Showing NP-Card for (2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0312115)

MOL for NP0312115 ((2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0312115 ((2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0312115 ((2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0312115 ((2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0312115 ((2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0312115 ((2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0312115 ((2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0312115 ((2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0312115 ((2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0312115 ((2r,3r,4r,5r)-1,2,5-trihydroxy-6-oxo-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)