NP-MRD: Showing NP-Card for Durantoside I (NP0141145)

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Record Information

Version

1.0

Created at

2022-06-29 22:13:16 UTC

Updated at

2022-06-29 22:13:16 UTC

NP-MRD ID

NP0141145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Durantoside I

Description

Durantoside I belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Durantoside I is found in Duranta erecta and Lantana viburnoides. It was first documented in 2018 (PMID: 29606574). Based on a literature review a significant number of articles have been published on Durantoside I (PMID: 35868852) (PMID: 35868851) (PMID: 35868850) (PMID: 31288194).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200132D          

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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 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
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 17 26  1  6  0  0  0
  5 27  1  6  0  0  0
  3 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
  2 39  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0141145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@H](C[C@]12O)OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O13/c1-25(33)16(38-17(28)9-8-13-6-4-3-5-7-13)10-26(34)14(22(32)35-2)12-36-24(21(25)26)39-23-20(31)19(30)18(29)15(11-27)37-23/h3-9,12,15-16,18-21,23-24,27,29-31,33-34H,10-11H2,1-2H3/b9-8+/t15-,16+,18-,19+,20-,21-,23+,24+,25+,26+/m1/s1

> <INCHI_KEY>
YRARGBWFOYODHQ-IQHUSNMXSA-N

> <FORMULA>
C26H32O13

> <MOLECULAR_WEIGHT>
552.529

> <EXACT_MASS>
552.18429109

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       0.358   1.350   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.864  -0.533   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.197  -5.153   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.864  -5.153   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.864   2.547   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864   4.087   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.198   4.857   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.531   4.087   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.531   2.547   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.198   1.777   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.865   1.777   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.199   2.547   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.865   4.857   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.198   6.397   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.530   4.857   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.036  -3.604   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.713  -3.970   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.793  -3.970   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.333  -3.970   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.103  -5.304   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.643  -5.304   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.413  -3.970   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.643  -2.637   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.103  -2.637   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.602   0.713   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   39                                             
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   27                                             
CONECT    6    5    2    7                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    7   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   17                                                            
CONECT   27    5                                                            
CONECT   28    3   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39    2                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₁₃

Average Mass

552.5290 Da

Monoisotopic Mass

552.18429 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@H](C[C@]12O)OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H32O13/c1-25(33)16(38-17(28)9-8-13-6-4-3-5-7-13)10-26(34)14(22(32)35-2)12-36-24(21(25)26)39-23-20(31)19(30)18(29)15(11-27)37-23/h3-9,12,15-16,18-21,23-24,27,29-31,33-34H,10-11H2,1-2H3/b9-8+/t15-,16+,18-,19+,20-,21-,23+,24+,25+,26+/m1/s1

InChI Key

YRARGBWFOYODHQ-IQHUSNMXSA-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
Duranta erecta	LOTUS Database	35616633
Lantana viburnoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Cinnamic acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
Styrene
Fatty acid ester
Benzenoid
Monosaccharide
Dicarboxylic acid or derivatives
Fatty acyl
Monocyclic benzene moiety
Oxane
Cyclic alcohol
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00010593

Chemspider ID

33823758

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95223135

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Roland D, Powell C, Lloyd A, Trubey R, Tume L, Sefton G, Huang C, Taiyari K, Strange H, Jacob N, Thomas-Jones E, Hood K, Allen D: Paediatric early warning systems: not a simple answer to a complex question. Arch Dis Child. 2022 Jul 22. pii: archdischild-2022-323951. doi: 10.1136/archdischild-2022-323951. [PubMed:35868852 ]
Liu SH, Xiao Z, Mishra SK, Mitchell JC, Smith JC, Quarles LD, Petridis L: Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor 23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to alpha-Klotho. J Chem Inf Model. 2022 Aug 8;62(15):3627-3637. doi: 10.1021/acs.jcim.2c00633. Epub 2022 Jul 22. [PubMed:35868851 ]
Manojlovich M, Krein SL: We don't talk about communication: why technology alone cannot save clinically deteriorating patients. BMJ Qual Saf. 2022 Jul 22. pii: bmjqs-2022-014798. doi: 10.1136/bmjqs-2022-014798. [PubMed:35868850 ]
Srivastava M, Singh M, Maurya P, Srivastava N, Gupta N, Shanker K: Simultaneous quantification of five bioactive phenylethanoid, iridoid, and flavonol glycosides in Duranta erecta L.: Ultra performance liquid chromatography method validation and uncertainty measurement. J Pharm Biomed Anal. 2019 Sep 10;174:711-717. doi: 10.1016/j.jpba.2019.06.044. Epub 2019 Jul 1. [PubMed:31288194 ]
Apisornopas J, Silalai P, Kasemsuk T, Athipornchai A, Sirion U, Suksen K, Piyachaturawat P, Suksamrarn A, Saeeng R: Synthetic analogues of durantoside I from Citharexylum spinosum L. and their cytotoxic activity. Bioorg Med Chem Lett. 2018 May 15;28(9):1558-1561. doi: 10.1016/j.bmcl.2018.03.068. Epub 2018 Mar 27. [PubMed:29606574 ]

Showing NP-Card for Durantoside I (NP0141145)

MOL for NP0141145 (Durantoside I)

3D MOL for NP0141145 (Durantoside I)

3D SDF for NP0141145 (Durantoside I)

3D-SDF for NP0141145 (Durantoside I)

PDB for NP0141145 (Durantoside I)

3D PDB for NP0141145 (Durantoside I)

SMILES for NP0141145 (Durantoside I)

INCHI for NP0141145 (Durantoside I)

Structure for NP0141145 (Durantoside I)

3D Structure for NP0141145 (Durantoside I)