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Showing NP-Card for Marmesin rhamnoside (NP0336084)

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Record Information
Version2.0
Created at2024-09-11 04:40:08 UTC
Updated at2024-09-11 04:40:09 UTC
NP-MRD IDNP0336084
Secondary Accession NumbersNone
Natural Product Identification
Common NameMarmesin rhamnoside
DescriptionMarmesin rhamnoside belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Based on a literature review very few articles have been published on Marmesin rhamnoside.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336084 (Marmesin rhamnoside)


  Mrv2104 05262307122D          

 28 31  0  0  0  0            999 V2000
   -2.2784    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  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  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 12  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
Download

3D MOL for NP0336084 (Marmesin rhamnoside)

Download
3D SDF for NP0336084 (Marmesin rhamnoside)

  Mrv2104 05262307122D          

 28 31  0  0  0  0            999 V2000
   -2.2784    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  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  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 12  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC(C)(C)C2CC3=C(O2)C=C2OC(=O)C=CC2=C3)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C20H24O8/c1-9-16(22)17(23)18(24)19(25-9)28-20(2,3)14-7-11-6-10-4-5-15(21)27-12(10)8-13(11)26-14/h4-6,8-9,14,16-19,22-24H,7H2,1-3H3

> <INCHI_KEY>
HOSJGHRJSDQCPE-UHFFFAOYNA-N

> <FORMULA>
C20H24O8

> <MOLECULAR_WEIGHT>
392.404

> <EXACT_MASS>
392.147117733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.194666960394784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]propan-2-yl}-2H,3H,7H-furo[3,2-g]chromen-7-one

> <JCHEM_LOGP>
1.0084679280000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.272350772553205

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.223848014078818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182820113992

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
97.21049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]propan-2-yl}-2H,3H-furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336084 (Marmesin rhamnoside)
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PDB for NP0336084 (Marmesin rhamnoside)
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      -4.253   8.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713   4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.713   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.023   6.844   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.563   6.844   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.333   5.510   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.563   4.176   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.333   8.177   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.873   5.510   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.253   5.510   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.253   2.843   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4    5   10                                                       
CONECT    5    4   15                                                       
CONECT    6   10   11                                                       
CONECT    7   11   14                                                       
CONECT    8   12   13                                                       
CONECT    9    1   16   25                                                  
CONECT   10    4    6   12                                                  
CONECT   11    6    7   13                                                  
CONECT   12    8   10   27                                                  
CONECT   13    8   11   26                                                  
CONECT   14    7   20   26                                                  
CONECT   15    5   21   27                                                  
CONECT   16    9   17   22                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   25   28                                                  
CONECT   20    2    3   14   28                                             
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25    9   19                                                       
CONECT   26   13   14                                                       
CONECT   27   12   15                                                       
CONECT   28   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

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3D PDB for NP0336084 (Marmesin rhamnoside)
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SMILES for NP0336084 (Marmesin rhamnoside)
CC1OC(OC(C)(C)C2CC3=C(O2)C=C2OC(=O)C=CC2=C3)C(O)C(O)C1O
Download
INCHI for NP0336084 (Marmesin rhamnoside)
InChI=1/C20H24O8/c1-9-16(22)17(23)18(24)19(25-9)28-20(2,3)14-7-11-6-10-4-5-15(21)27-12(10)8-13(11)26-14/h4-6,8-9,14,16-19,22-24H,7H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H24O8
Average Mass392.4040 Da
Monoisotopic Mass392.14712 Da
IUPAC Name2-{2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]propan-2-yl}-2H,3H,7H-furo[3,2-g]chromen-7-one
Traditional Name2-{2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]propan-2-yl}-2H,3H-furo[3,2-g]chromen-7-one
CAS Registry NumberNot Available
SMILES
CC1OC(OC(C)(C)C2CC3=C(O2)C=C2OC(=O)C=CC2=C3)C(O)C(O)C1O
InChI Identifier
InChI=1/C20H24O8/c1-9-16(22)17(23)18(24)19(25-9)28-20(2,3)14-7-11-6-10-4-5-15(21)27-12(10)8-13(11)26-14/h4-6,8-9,14,16-19,22-24H,7H2,1-3H3
InChI KeyHOSJGHRJSDQCPE-UHFFFAOYNA-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 psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCoumarins and derivatives  
Sub ClassFuranocoumarins  
Direct ParentPsoralens  
Alternative Parents
Substituents
  • Psoralen
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Coumaran
    • 

  • Alkyl aryl ether
    • 

  • Pyranone
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Heteroaromatic compound
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP1.01ChemAxon
pKa (Strongest Acidic)12.22ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area114.68 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity97.21 m³·mol⁻¹ChemAxon
Polarizability40.19 ųChemAxon
Number of Rings4ChemAxon
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 References