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Showing NP-Card for Abscisic alcohol 11-glucoside (NP0337912)

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Record Information
Version2.0
Created at2024-09-11 13:00:38 UTC
Updated at2024-09-11 13:00:38 UTC
NP-MRD IDNP0337912
Secondary Accession NumbersNone
Natural Product Identification
Common NameAbscisic alcohol 11-glucoside
DescriptionAbscisic alcohol 11-glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review very few articles have been published on Abscisic alcohol 11-glucoside.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337912 (Abscisic alcohol 11-glucoside)


  Mrv2104 05262315322D          

 29 30  0  0  0  0            999 V2000
    1.7973    9.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    6.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    7.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    8.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   10.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   10.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   14.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    9.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   13.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   13.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   12.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   11.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   12.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   14.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   13.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   12.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   11.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    7.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438   11.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   12.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 21  7  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28  8  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
Download

3D MOL for NP0337912 (Abscisic alcohol 11-glucoside)

Download
3D SDF for NP0337912 (Abscisic alcohol 11-glucoside)

  Mrv2104 05262315322D          

 29 30  0  0  0  0            999 V2000
    1.7973    9.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    6.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    7.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    8.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   10.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   10.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   14.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    9.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   13.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   13.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   12.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   11.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   12.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   14.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   13.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   12.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   11.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    7.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438   11.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   12.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 21  7  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28  8  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C/COC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C21H32O8/c1-12(5-7-21(27)13(2)9-14(23)10-20(21,3)4)6-8-28-19-18(26)17(25)16(24)15(11-22)29-19/h5-7,9,15-19,22,24-27H,8,10-11H2,1-4H3/b7-5+,12-6+

> <INCHI_KEY>
PMGQCIZHFNQTAO-YTEPGLGFNA-N

> <FORMULA>
C21H32O8

> <MOLECULAR_WEIGHT>
412.479

> <EXACT_MASS>
412.20971799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.08987568950298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}penta-1,3-dien-1-yl]cyclohex-2-en-1-one

> <JCHEM_LOGP>
0.0021653096666673644

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015859415085004

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.183514909272297

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835511399256

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
107.52229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}penta-1,3-dien-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337912 (Abscisic alcohol 11-glucoside)
Download
PDB for NP0337912 (Abscisic alcohol 11-glucoside)
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       3.355  17.039   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.992  13.500   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.474  12.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.464  14.177   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.862  16.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.398  18.753   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  14.679   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.408  19.933   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.658  11.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.991  11.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.009  26.634   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.872  17.306   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.658  12.730   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.325  10.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.482  25.187   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.965  24.919   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.439  23.472   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.429  22.292   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.945  22.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.991  12.730   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.325  13.500   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.019  27.814   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.325   8.880   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.976  26.099   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.078  23.205   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.902  20.845   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.315  14.679   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.935  21.380   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.472  24.007   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   20                                                            
CONECT    4   20                                                            
CONECT    5    7   12                                                       
CONECT    6    8   12                                                       
CONECT    7    5   21                                                       
CONECT    8    6   28                                                       
CONECT    9   13   14                                                       
CONECT   10   14   20                                                       
CONECT   11   15   22                                                       
CONECT   12    1    5    6                                                  
CONECT   13    2    9   21                                                  
CONECT   14    9   10   23                                                  
CONECT   15   11   16   29                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   28   29                                                  
CONECT   20    3    4   10   21                                             
CONECT   21    7   13   20   27                                             
CONECT   22   11                                                            
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   21                                                            
CONECT   28    8   19                                                       
CONECT   29   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

Download
3D PDB for NP0337912 (Abscisic alcohol 11-glucoside)
Download
SMILES for NP0337912 (Abscisic alcohol 11-glucoside)
C\C(=C/COC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C
Download
INCHI for NP0337912 (Abscisic alcohol 11-glucoside)
InChI=1/C21H32O8/c1-12(5-7-21(27)13(2)9-14(23)10-20(21,3)4)6-8-28-19-18(26)17(25)16(24)15(11-22)29-19/h5-7,9,15-19,22,24-27H,8,10-11H2,1-4H3/b7-5+,12-6+
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View in JSmol
SynonymsNot Available
Chemical FormulaC21H32O8
Average Mass412.4790 Da
Monoisotopic Mass412.20972 Da
IUPAC Name4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}penta-1,3-dien-1-yl]cyclohex-2-en-1-one
Traditional Name4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}penta-1,3-dien-1-yl]cyclohex-2-en-1-one
CAS Registry NumberNot Available
SMILES
C\C(=C/COC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C
InChI Identifier
InChI=1/C21H32O8/c1-12(5-7-21(27)13(2)9-14(23)10-20(21,3)4)6-8-28-19-18(26)17(25)16(24)15(11-22)29-19/h5-7,9,15-19,22,24-27H,8,10-11H2,1-4H3/b7-5+,12-6+
InChI KeyPMGQCIZHFNQTAO-YTEPGLGFNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTerpene glycosides  
Alternative Parents
Substituents
  • Terpene glycoside
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Cyclofarsesane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Alkyl glycoside
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Cyclohexenone
    • 

  • Fatty acyl
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Tertiary alcohol
    • 

  • Ketone
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.0022ChemAxon
pKa (Strongest Acidic)12.18ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity107.52 m³·mol⁻¹ChemAxon
Polarizability44.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available