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Showing NP-Card for Tuliposide A (NP0047240)

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Record Information
Version2.0
Created at2022-03-17 20:36:53 UTC
Updated at2022-03-17 20:36:53 UTC
NP-MRD IDNP0047240
Secondary Accession NumbersNone
Natural Product Identification
Common NameTuliposide A
Description Tuliposide A is found in Fritillaria imperialis , Fritillaria meleagris, Tulipa gesneriana , Tulipa hybrida, Tulipa turkestanica and Tulipa urumiensis.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047240 (Tuliposide A)


  Mrv1533007131513492D          

 24 24  0  0  1  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
  9 16  1  6  0  0  0
 17 10  2  0  0  0  0
 18  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 11 19  1  1  0  0  0
  6 20  1  6  0  0  0
  7 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
M  END
Download

3D MOL for NP0047240 (Tuliposide A)

Download
3D SDF for NP0047240 (Tuliposide A)

  Mrv1533007131513492D          

 24 24  0  0  1  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
  9 16  1  6  0  0  0
 17 10  2  0  0  0  0
 18  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 11 19  1  1  0  0  0
  6 20  1  6  0  0  0
  7 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0047240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(=O)C(=C)CCO)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1

> <INCHI_KEY>
SQRUWMQAWMLKPR-DZEUPHNYSA-N

> <FORMULA>
C11H18O8

> <MOLECULAR_WEIGHT>
278.257

> <EXACT_MASS>
278.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.013677585778794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxy-2-methylidenebutanoate

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-2.098346929666667

> <ALOGPS_LOGS>
-0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.193687275431916

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195639264965266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.400838974573687

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
60.6094

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tuliposide A

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047240 (Tuliposide A)
Download
PDB for NP0047240 (Tuliposide A)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0      14.670  10.010   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      13.337  12.320   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      12.003  10.010   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      10.669  12.320   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       9.336  10.010   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2   12                                                       
CONECT    4    6   13                                                       
CONECT    5    1    2   10                                                  
CONECT    6    4    7   18   20                                             
CONECT    7    6    8   14   21                                             
CONECT    8    7    9   15   22                                             
CONECT    9    8   11   16   23                                             
CONECT   10    5   17   19                                                  
CONECT   11    9   18   19   24                                             
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18    6   11                                                       
CONECT   19   10   11                                                       
CONECT   20    6                                                            
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   11                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

Download
3D PDB for NP0047240 (Tuliposide A)
Download
SMILES for NP0047240 (Tuliposide A)
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(=O)C(=C)CCO)[C@]1([H])O
Download
INCHI for NP0047240 (Tuliposide A)
InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1
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View in JSmol
Synonyms
ValueSource
Tuliposide aMeSH
1-Tuliposide aMeSH
Chemical FormulaC11H18O8
Average Mass278.2570 Da
Monoisotopic Mass278.10017 Da
IUPAC Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxy-2-methylidenebutanoate
Traditional Nametuliposide A
CAS Registry Number19870-30-5
SMILES
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(=O)C(=C)CCO)[C@]1([H])O
InChI Identifier
InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1
InChI KeySQRUWMQAWMLKPR-DZEUPHNYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
Fritillaria imperialisPlant
Fritillaria meleagrisPlant
Tulipa gesnerianaPlant
Tulipa hybridaPlant
Tulipa turkestanicaPlant
Tulipa urumiensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentHexoses  
Alternative Parents
Substituents
  • Hexose monosaccharide
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP-1.6ALOGPS
logP-2.1ChemAxon
logS-0.41ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.61 m³·mol⁻¹ChemAxon
Polarizability26.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007931  
KNApSAcK IDC00001327  
Chemspider IDNot Available
KEGG Compound IDC08561  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound108011  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available