NP-MRD: Showing NP-Card for (1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol (NP0212611)

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Record Information

Version

2.0

Created at

2022-09-05 11:19:53 UTC

Updated at

2022-09-05 11:19:53 UTC

NP-MRD ID

NP0212611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

Description

SAUCERNEOL F belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. (1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol is found in Saururus chinensis. (1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol was first documented in 2008 (PMID: 18841903). Based on a literature review a significant number of articles have been published on SAUCERNEOL F (PMID: 19898804) (PMID: 34596250) (PMID: 30272133) (PMID: 24009845) (PMID: 23851146) (PMID: 22916726).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213192D          

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M  END

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  Mrv1652309052213192D          

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    1.1387    0.8555    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  1  0  0  0
  5 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 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
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O[C@H](C)[C@@H](O)C1=CC=C2OCOC2=C1)[C@H]1O[C@@H]([C@H](C)[C@H]1C)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O8/c1-16-17(2)30(21-6-9-23-27(13-21)36-15-34-23)38-29(16)20-7-10-24(25(12-20)32-4)37-18(3)28(31)19-5-8-22-26(11-19)35-14-33-22/h5-13,16-18,28-31H,14-15H2,1-4H3/t16-,17-,18-,28-,29+,30+/m1/s1

> <INCHI_KEY>
XYQJFJKRYAIFAO-OAXIEFTGSA-N

> <FORMULA>
C30H32O8

> <MOLECULAR_WEIGHT>
520.578

> <EXACT_MASS>
520.20971799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
55.79655845284515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R)-1-(2H-1,3-benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

> <JCHEM_LOGP>
5.270610533

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.41131757111583

> <JCHEM_PKA_STRONGEST_BASIC>
-3.493689694393935

> <JCHEM_POLAR_SURFACE_AREA>
84.84000000000002

> <JCHEM_REFRACTIVITY>
137.5164

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R)-1-(2H-1,3-benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.926   5.923   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.260   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.260   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.593   1.303   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      17.000   1.929   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.031   0.785   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.562   0.946   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.189   2.353   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.720   2.514   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.625   1.268   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.999  -0.139   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.467  -0.300   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.143  -1.170   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      24.477  -0.400   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      24.157   1.107   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.261  -0.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.887  -1.956   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.754  -0.229   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.610  -1.259   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.926   1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.259   4.383   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    8   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    6   21                                                  
CONECT   21   20                                                            
CONECT   22    5   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₂O₈

Average Mass

520.5780 Da

Monoisotopic Mass

520.20972 Da

IUPAC Name

(1S,2R)-1-(2H-1,3-benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

Traditional Name

(1S,2R)-1-(2H-1,3-benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O[C@H](C)[C@@H](O)C1=CC=C2OCOC2=C1)[C@H]1O[C@@H]([C@H](C)[C@H]1C)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C30H32O8/c1-16-17(2)30(21-6-9-23-27(13-21)36-15-34-23)38-29(16)20-7-10-24(25(12-20)32-4)37-18(3)28(31)19-5-8-22-26(11-19)35-14-33-22/h5-13,16-18,28-31H,14-15H2,1-4H3/t16-,17-,18-,28-,29+,30+/m1/s1

InChI Key

XYQJFJKRYAIFAO-OAXIEFTGSA-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
Saururus chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxolane
Secondary alcohol
Ether
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Acetal
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic 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	5.27	ChemAxon
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	84.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.52 m³·mol⁻¹	ChemAxon
Polarizability	55.8 Å³	ChemAxon
Number of Rings	6	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

C00040225

Chemspider ID

24718710

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44580016

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee YK, Seo CS, Lee CS, Lee KS, Kang SJ, Jahng Y, Chang HW, Son JK: Inhibition of DNA topoisomerases I and II and cytotoxicity by lignans from Saururus chinensis. Arch Pharm Res. 2009 Oct;32(10):1409-15. doi: 10.1007/s12272-009-2010-7. Epub 2009 Nov 8. [PubMed:19898804 ]
Chen H, Luo Y, Liu J, Chen J, Chen Y, Li X: Comparative pharmacokinetic study of six lignans in normal and diabetic rats after oral administration of Saururus chinensis extract by LC-MS/MS. Biomed Chromatogr. 2022 Feb;36(2):e5253. doi: 10.1002/bmc.5253. Epub 2021 Oct 28. [PubMed:34596250 ]
Chen H, Ji T, Chen J, Li X: Matrix Solid-Phase Dispersion Combined with HPLC-DAD for Simultaneous Determination of Nine Lignans in Saururus chinensis. J Chromatogr Sci. 2019 Feb 1;57(2):186-193. doi: 10.1093/chromsci/bmy090. [PubMed:30272133 ]
Lu Y, Son JK, Chang HW: Saucerneol F, a New Lignan Isolated from Saururus chinensis, Attenuates Degranulation via Phospholipase Cgamma 1 Inhibition and Eicosanoid Generation by Suppressing MAP Kinases in Mast Cells. Biomol Ther (Seoul). 2012 Nov;20(6):526-31. doi: 10.4062/biomolther.2012.20.6.526. [PubMed:24009845 ]
Lu Y, Piao D, Zhang H, Li X, Chao GH, Park SJ, Chang YC, Kim CH, Murakami M, Jung SH, Choi JH, Son JK, Chang HW: Saucerneol F inhibits tumor necrosis factor-alpha and IL-6 production by suppressing Fyn-mediated pathways in FcepsilonRI-mediated mast cells. Food Chem Toxicol. 2013 Sep;59:696-702. doi: 10.1016/j.fct.2013.06.056. Epub 2013 Jul 11. [PubMed:23851146 ]
Kaoud TS, Park H, Mitra S, Yan C, Tseng CC, Shi Y, Jose J, Taliaferro JM, Lee K, Ren P, Hong J, Dalby KN: Manipulating JNK signaling with (--)-zuonin A. ACS Chem Biol. 2012 Nov 16;7(11):1873-83. doi: 10.1021/cb300261e. Epub 2012 Aug 30. [PubMed:22916726 ]
Seo CS, Zheng MS, Woo MH, Lee CS, Lee SH, Jeong BS, Chang HW, Jahng Y, Lee ES, Son JK: Lignans from the roots of Saururus chinensis. J Nat Prod. 2008 Oct;71(10):1771-4. doi: 10.1021/np8002723. Epub 2008 Oct 8. [PubMed:18841903 ]
Lu Y, Suh SJ, Kwak CH, Kwon KM, Seo CS, Li Y, Jin Y, Li X, Hwang SL, Kwon O, Chang YC, Park YG, Park SS, Son JK, Kim CH, Chang HW: Saucerneol F, a new lignan, inhibits iNOS expression via MAPKs, NF-kappaB and AP-1 inactivation in LPS-induced RAW264.7 cells. Int Immunopharmacol. 2012 Jan;12(1):175-81. doi: 10.1016/j.intimp.2011.11.008. Epub 2011 Dec 7. [PubMed:22155103 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol (NP0212611)

MOL for NP0212611 ((1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

3D MOL for NP0212611 ((1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

3D SDF for NP0212611 ((1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

3D-SDF for NP0212611 ((1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

PDB for NP0212611 ((1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

3D PDB for NP0212611 ((1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

SMILES for NP0212611 ((1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

INCHI for NP0212611 ((1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

Structure for NP0212611 ((1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

3D Structure for NP0212611 ((1s,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(2h-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)