NP-MRD: Showing NP-Card for Traxillaside (NP0138520)

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Record Information

Version

2.0

Created at

2022-06-29 17:33:21 UTC

Updated at

2022-06-29 17:33:21 UTC

NP-MRD ID

NP0138520

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Traxillaside

Description

Traxillaside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Traxillaside is found in Torreya nucifera and Trachelospermum axillare. Traxillaside was first documented in 2012 (PMID: 22993985). Based on a literature review very few articles have been published on Traxillaside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219332D          

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M  END

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   -6.9785    1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4201    0.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0770   -1.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078   -1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -1.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -0.4175    0.0000 C   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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  0  0  0
 29 38  1  6  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O12/c1-34-19-9-14(5-6-18(19)39-28-25(32)24(31)23(30)22(12-29)40-28)8-17-16(13-38-27(17)33)7-15-10-20(35-2)26(37-4)21(11-15)36-3/h5-6,9-11,16-17,22-25,28-32H,7-8,12-13H2,1-4H3/t16-,17+,22+,23+,24-,25+,28+/m0/s1

> <INCHI_KEY>
IPSLAOALYPCJBD-XMCPWRAQSA-N

> <FORMULA>
C28H36O12

> <MOLECULAR_WEIGHT>
564.584

> <EXACT_MASS>
564.220676599

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.359996868869054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.0119372080000009

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196043729445432

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20001489976324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
162.6

> <JCHEM_REFRACTIVITY>
138.7243

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.755  -7.835   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.231  -9.300   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.771  -9.300   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.676 -10.546   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.247  -7.835   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.712  -7.359   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.032  -5.853   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.887  -4.822   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.207  -3.316   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.672  -2.840   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.817  -3.871   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.496  -5.377   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.992  -1.334   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.457  -0.858   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.601  -1.888   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.066  -1.413   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.386   0.094   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.242   1.124   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.777   0.648   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -11.562   2.631   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -13.027   3.106   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -13.851   0.570   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -13.210  -2.443   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.281  -3.395   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.063  -2.286   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.383  -0.779   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   39                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29                                                            
CONECT   39   23   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₁₂

Average Mass

564.5840 Da

Monoisotopic Mass

564.22068 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

149415-62-3

SMILES

COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C28H36O12/c1-34-19-9-14(5-6-18(19)39-28-25(32)24(31)23(30)22(12-29)40-28)8-17-16(13-38-27(17)33)7-15-10-20(35-2)26(37-4)21(11-15)36-3/h5-6,9-11,16-17,22-25,28-32H,7-8,12-13H2,1-4H3/t16-,17+,22+,23+,24-,25+,28+/m0/s1

InChI Key

IPSLAOALYPCJBD-XMCPWRAQSA-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
Torreya nucifera	LOTUS Database	35616633
Trachelospermum axillare	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Dibenzylbutyrolactone
Lignan lactone
Tetrahydrofuran lignan
9,9p-epoxylignan
Furanoid lignan
Fatty acyl glycoside
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Oxane
Gamma butyrolactone
Monosaccharide
Oxolane
Lactone
Secondary alcohol
Carboxylic acid ester
Oxacycle
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Ether
Monocarboxylic acid or derivatives
Primary alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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

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

8206360

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10030789

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jing L, Yu N, Zhao Y, Li Y: [Trace chemical constituents contained in Trachelospermum jasminoides and structure identification]. Zhongguo Zhong Yao Za Zhi. 2012 Jun;37(11):1581-5. [PubMed:22993985 ]

Showing NP-Card for Traxillaside (NP0138520)

MOL for NP0138520 (Traxillaside)

3D MOL for NP0138520 (Traxillaside)

3D SDF for NP0138520 (Traxillaside)

3D-SDF for NP0138520 (Traxillaside)

PDB for NP0138520 (Traxillaside)

3D PDB for NP0138520 (Traxillaside)

SMILES for NP0138520 (Traxillaside)

INCHI for NP0138520 (Traxillaside)

Structure for NP0138520 (Traxillaside)

3D Structure for NP0138520 (Traxillaside)