Np mrd loader

Showing NP-Card for Hebevinoside VII (NP0048013)

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Record Information
Version2.0
Created at2022-03-17 20:49:39 UTC
Updated at2022-03-17 20:49:39 UTC
NP-MRD IDNP0048013
Secondary Accession NumbersNone
Natural Product Identification
Common NameHebevinoside VII
DescriptionHebevinoside VII belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Hebevinoside VII is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, hebevinoside VII has been detected, but not quantified in, mushrooms. Hebevinoside VII is found in Hebeloma vinosophyllum and Hebeloma vinosphyllum. This could make hebevinoside VII a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048013 (Hebevinoside VII)


  Mrv0541 05061307562D          

 59 64  0  0  0  0            999 V2000
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 59 32  1  0  0  0  0
 59 40  1  0  0  0  0
M  END
Download

3D MOL for NP0048013 (Hebevinoside VII)

Download
3D SDF for NP0048013 (Hebevinoside VII)

  Mrv0541 05061307562D          

 59 64  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0048013

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-30(57-41-37(53)35(51)38(56-25(5)47)31(58-41)21-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-36(52)34(50)29(49)20-55-40/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3

> <INCHI_KEY>
HXQKCVLHJXCOGN-UHFFFAOYSA-N

> <FORMULA>
C45H72O14

> <MOLECULAR_WEIGHT>
837.0448

> <EXACT_MASS>
836.492207012

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
92.51657647052514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(acetyloxy)-4,5-dihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.259622682999998

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.51970228494082

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.957518704557689

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6144913622546638

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995

> <JCHEM_REFRACTIVITY>
215.0094

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(acetyloxy)-4,5-dihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048013 (Hebevinoside VII)
Download
PDB for NP0048013 (Hebevinoside VII)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.534  12.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.640  10.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.238  -4.857   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.014  -3.919   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.098   3.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.169   9.835   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.355   0.537   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.603  -0.833   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.114  11.050   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.509  -3.342   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.742  -2.403   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.871   0.265   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.575   0.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.864   1.443   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.200   0.629   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.341   2.891   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.929   2.145   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.023  -0.363   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.825   3.162   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.481   2.669   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.957  -2.818   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.920  -1.410   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.394  -1.183   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.380   1.172   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.649   0.106   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.333   4.069   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.107   3.138   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.332  -2.349   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.294  -1.879   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.210   4.185   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -0.304   1.676   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   42                                                            
CONECT    7   42                                                            
CONECT    8   43                                                            
CONECT    9   44                                                            
CONECT   10   45                                                            
CONECT   11   12   13                                                       
CONECT   12   11   22                                                       
CONECT   13   11   23                                                       
CONECT   14   15   26                                                       
CONECT   15   14   32                                                       
CONECT   16   17   43                                                       
CONECT   17   16   44                                                       
CONECT   18   27   28                                                       
CONECT   19   30   45                                                       
CONECT   20   29   55                                                       
CONECT   21   31   54                                                       
CONECT   22    1    2   12                                                  
CONECT   23    3   13   33                                                  
CONECT   24    4   46   54                                                  
CONECT   25    5   47   56                                                  
CONECT   26   14   27   43                                                  
CONECT   27   18   26   42                                                  
CONECT   28   18   39   48                                                  
CONECT   29   20   34   49                                                  
CONECT   30   19   33   57                                                  
CONECT   31   21   38   58                                                  
CONECT   32   15   42   59                                                  
CONECT   33   23   30   44                                                  
CONECT   34   29   36   50                                                  
CONECT   35   37   38   51                                                  
CONECT   36   34   40   52                                                  
CONECT   37   35   41   53                                                  
CONECT   38   31   35   56                                                  
CONECT   39   28   43   45                                                  
CONECT   40   36   55   59                                                  
CONECT   41   37   57   58                                                  
CONECT   42    6    7   27   32                                             
CONECT   43    8   16   26   39                                             
CONECT   44    9   17   33   45                                             
CONECT   45   10   19   39   44                                             
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   21   24                                                       
CONECT   55   20   40                                                       
CONECT   56   25   38                                                       
CONECT   57   30   41                                                       
CONECT   58   31   41                                                       
CONECT   59   32   40                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

Download
3D PDB for NP0048013 (Hebevinoside VII)
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SMILES for NP0048013 (Hebevinoside VII)
CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O
Download
INCHI for NP0048013 (Hebevinoside VII)
InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-30(57-41-37(53)35(51)38(56-25(5)47)31(58-41)21-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-36(52)34(50)29(49)20-55-40/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3
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View in JSmol
Synonyms
ValueSource
6-3-O-beta-D-Xylopyranoside-16-O-(4,6-di-O-acetyl)-beta-D-glucopyranosideHMDB
[3-(Acetyloxy)-4,5-dihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetic acidGenerator
Chemical FormulaC45H72O14
Average Mass837.0448 Da
Monoisotopic Mass836.49221 Da
IUPAC Name[3-(acetyloxy)-4,5-dihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate
Traditional Name[3-(acetyloxy)-4,5-dihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate
CAS Registry Number101770-14-3
SMILES
CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O
InChI Identifier
InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-30(57-41-37(53)35(51)38(56-25(5)47)31(58-41)21-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-36(52)34(50)29(49)20-55-40/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3
InChI KeyHXQKCVLHJXCOGN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Hebeloma vinosophyllumLOTUS Database
Hebeloma vinosphyllumFungi
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentCucurbitacin glycosides  
Alternative Parents
Substituents
  • Cucurbitacin glycoside skeleton
    • 

  • Cucurbitacin skeleton
    • 

  • Triterpenoid
    • 

  • 7-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Delta-5-steroid
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP3.75ALOGPS
logP3.26ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.96ChemAxon
pKa (Strongest Basic)-0.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area210.9 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity215.01 m³·mol⁻¹ChemAxon
Polarizability92.52 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0034597  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013113  
KNApSAcK IDC00023922  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73818330  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References