Np mrd loader

Showing NP-Card for Mangicrocin (NP0047836)

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Record Information
Version2.0
Created at2022-03-17 20:46:45 UTC
Updated at2022-03-17 20:46:46 UTC
NP-MRD IDNP0047836
Secondary Accession NumbersNone
Natural Product Identification
Common NameMangicrocin
DescriptionMangicrocin belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Mangicrocin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Mangicrocin has been detected, but not quantified in, herbs and spices and saffrons. This could make mangicrocin a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047836 (Mangicrocin)


  Mrv0541 05061307322D          

 64 68  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0047836 (Mangicrocin)

Download
3D SDF for NP0047836 (Mangicrocin)

  Mrv0541 05061307322D          

 64 68  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0047836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(OC(=O)CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+

> <INCHI_KEY>
AGKNAOPKRCPHOJ-DFVWWCASSA-N

> <FORMULA>
C45H50O19

> <MOLECULAR_WEIGHT>
894.8671

> <EXACT_MASS>
894.294629418

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
93.47732589387489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
2.2030346066666677

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.705289761895141

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.020100105903978

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648398008468183

> <JCHEM_POLAR_SURFACE_AREA>
319.89000000000004

> <JCHEM_REFRACTIVITY>
231.20980000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047836 (Mangicrocin)
Download
PDB for NP0047836 (Mangicrocin)
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       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.004  15.400   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337  15.400   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7   11   13                                                       
CONECT    8   12   14                                                       
CONECT    9    5   20                                                       
CONECT   10    6   21                                                       
CONECT   11    7   20                                                       
CONECT   12    8   21                                                       
CONECT   13    7   22                                                       
CONECT   14    8   23                                                       
CONECT   15   24   25                                                       
CONECT   16   26   28                                                       
CONECT   17   27   29                                                       
CONECT   18   30   32                                                       
CONECT   19   31   46                                                       
CONECT   20    1    9   11                                                  
CONECT   21    2   10   12                                                  
CONECT   22    3   13   44                                                  
CONECT   23    4   14   60                                                  
CONECT   24   15   28   35                                                  
CONECT   25   15   26   47                                                  
CONECT   26   16   25   48                                                  
CONECT   27   17   33   49                                                  
CONECT   28   16   24   61                                                  
CONECT   29   17   34   61                                                  
CONECT   30   18   36   62                                                  
CONECT   31   19   37   63                                                  
CONECT   32   18   50   60                                                  
CONECT   33   27   38   43                                                  
CONECT   34   29   35   38                                                  
CONECT   35   24   34   51                                                  
CONECT   36   30   39   52                                                  
CONECT   37   31   40   53                                                  
CONECT   38   33   34   54                                                  
CONECT   39   36   41   55                                                  
CONECT   40   37   42   56                                                  
CONECT   41   39   43   57                                                  
CONECT   42   40   45   58                                                  
CONECT   43   33   41   62                                                  
CONECT   44   22   59   64                                                  
CONECT   45   42   63   64                                                  
CONECT   46   19                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   32                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   38                                                            
CONECT   55   39                                                            
CONECT   56   40                                                            
CONECT   57   41                                                            
CONECT   58   42                                                            
CONECT   59   44                                                            
CONECT   60   23   32                                                       
CONECT   61   28   29                                                       
CONECT   62   30   43                                                       
CONECT   63   31   45                                                       
CONECT   64   44   45                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

Download
3D PDB for NP0047836 (Mangicrocin)
Download
SMILES for NP0047836 (Mangicrocin)
C\C(OC(=O)CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O
Download
INCHI for NP0047836 (Mangicrocin)
InChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+
Download
View in JSmol
Synonyms
ValueSource
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acidGenerator
Chemical FormulaC45H50O19
Average Mass894.8671 Da
Monoisotopic Mass894.29463 Da
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate
Traditional Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate
CAS Registry Number122575-51-3
SMILES
C\C(OC(=O)CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+
InChI KeyAGKNAOPKRCPHOJ-DFVWWCASSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Crocus sativusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • Cholestane-skeleton
    • 

  • Steroidal glycoside
    • 

  • Ecdysteroid
    • 

  • Diterpenoid
    • 

  • 6-oxosteroid
    • 

  • Oxosteroid
    • 

  • Delta-7-steroid
    • 

  • Terpene glycoside
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Cyclohexenone
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • 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
logP3.6ALOGPS
logP2.2ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)7.02ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area319.89 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity231.21 m³·mol⁻¹ChemAxon
Polarizability93.48 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0034055  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012301  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751516  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References