NP-MRD: Showing NP-Card for trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside (NP0335836)

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Record Information

Version

2.0

Created at

2024-09-11 03:28:34 UTC

Updated at

2024-09-11 03:28:35 UTC

NP-MRD ID

NP0335836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside

Description

Based on a literature review very few articles have been published on trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306002D          

 26 27  0  0  0  0            999 V2000
    0.9649    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -0.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    0.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537   -0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -1.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -0.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    0.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    1.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296    1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    0.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END


  Mrv2104 05262306002D          

 26 27  0  0  0  0            999 V2000
    0.9649    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -0.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    0.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537   -0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -1.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -0.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    0.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    1.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296    1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    0.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)(O1)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1/C16H30O10/c1-15(2,10-3-4-16(7-19,25-10)9(20)6-18)26-14-13(23)12(22)11(21)8(5-17)24-14/h8-14,17-23H,3-7H2,1-2H3

> <INCHI_KEY>
RYNMENUEBZLOQZ-UHFFFAOYNA-N

> <FORMULA>
C16H30O10

> <MOLECULAR_WEIGHT>
382.406

> <EXACT_MASS>
382.183897166

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.393524439111296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[5-(1,2-dihydroxyethyl)-5-(hydroxymethyl)oxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-3.200675175333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.905373699006018

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.159543089351637

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978191400821008

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
86.0932

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[5-(1,2-dihydroxyethyl)-5-(hydroxymethyl)oxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.801   0.925   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.033   0.001   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.290   0.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.833   2.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.291   2.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.463  -0.073   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.463  -1.613   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.719   1.497   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.719   3.037   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.331   0.466   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.801   1.510   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.008  -1.035   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.167   0.112   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.664  -0.258   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.741   0.845   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.237   0.463   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.655  -1.022   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.580  -2.129   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.087  -1.751   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.014  -2.854   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.001  -3.609   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.149  -1.402   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.312   1.564   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.897   3.047   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.149   3.609   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.995   0.635   0.000  0.00  0.00           O+0
CONECT    1    2    5   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6    8                                             
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
CONECT    6    3    7                                                       
CONECT    7    6                                                            
CONECT    8    3    9   26                                                  
CONECT    9    8   25                                                       
CONECT   10    1   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
CONECT   25    9                                                            
CONECT   26    8                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₃₀O₁₀

Average Mass

382.4060 Da

Monoisotopic Mass

382.18390 Da

IUPAC Name

2-({2-[5-(1,2-dihydroxyethyl)-5-(hydroxymethyl)oxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({2-[5-(1,2-dihydroxyethyl)-5-(hydroxymethyl)oxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)(O1)C(O)CO

InChI Identifier

InChI=1/C16H30O10/c1-15(2,10-3-4-16(7-19,25-10)9(20)6-18)26-14-13(23)12(22)11(21)8(5-17)24-14/h8-14,17-23H,3-7H2,1-2H3

InChI Key

RYNMENUEBZLOQZ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-3.2	ChemAxon
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.09 m³·mol⁻¹	ChemAxon
Polarizability	38.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside (NP0335836)

MOL for NP0335836 (trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside)

3D MOL for NP0335836 (trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside)

3D SDF for NP0335836 (trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside)

3D-SDF for NP0335836 (trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside)

PDB for NP0335836 (trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside)

3D PDB for NP0335836 (trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside)

SMILES for NP0335836 (trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside)

INCHI for NP0335836 (trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside)

Structure for NP0335836 (trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside)

3D Structure for NP0335836 (trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside)