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Showing NP-Card for Tomenin (NP0337626)

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Record Information
Version2.0
Created at2024-09-11 11:40:10 UTC
Updated at2024-09-11 11:40:11 UTC
NP-MRD IDNP0337626
Secondary Accession NumbersNone
Natural Product Identification
Common NameTomenin
Description Tomenin was first documented in 2021 (PMID: 31364880). Based on a literature review very few articles have been published on Tomenin.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337626 (Tomenin)


  Mrv2104 05262314122D          

 27 29  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  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
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  1  1  0  0  0  0
 23  9  1  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
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 25 11  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
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3D MOL for NP0337626 (Tomenin)

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3D SDF for NP0337626 (Tomenin)

  Mrv2104 05262314122D          

 27 29  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  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
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  1  1  0  0  0  0
 23  9  1  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
 25  8  1  0  0  0  0
 25 11  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(OC2OC(CO)C(O)C(O)C2O)=C2C=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3

> <INCHI_KEY>
DHNNEMKGTXETQO-UHFFFAOYNA-N

> <FORMULA>
C17H20O10

> <MOLECULAR_WEIGHT>
384.337

> <EXACT_MASS>
384.105646844

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.31291392363702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

> <JCHEM_LOGP>
-1.1036163309999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196031555637463

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199982527972933

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923574975385

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
88.6003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337626 (Tomenin)
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PDB for NP0337626 (Tomenin)
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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    4    7                                                       
CONECT    4    3   11                                                       
CONECT    5    8    9                                                       
CONECT    6   10   18                                                       
CONECT    7    3    8   15                                                  
CONECT    8    5    7   25                                                  
CONECT    9    5   16   23                                                  
CONECT   10    6   12   26                                                  
CONECT   11    4   19   25                                                  
CONECT   12   10   13   20                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   17   22                                                  
CONECT   15    7   16   27                                                  
CONECT   16    9   15   24                                                  
CONECT   17   14   26   27                                                  
CONECT   18    6                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23    1    9                                                       
CONECT   24    2   16                                                       
CONECT   25    8   11                                                       
CONECT   26   10   17                                                       
CONECT   27   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

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3D PDB for NP0337626 (Tomenin)
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SMILES for NP0337626 (Tomenin)
COC1=C(OC)C(OC2OC(CO)C(O)C(O)C2O)=C2C=CC(=O)OC2=C1
Download
INCHI for NP0337626 (Tomenin)
InChI=1/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3
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SynonymsNot Available
Chemical FormulaC17H20O10
Average Mass384.3370 Da
Monoisotopic Mass384.10565 Da
IUPAC Name6,7-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
Traditional Name6,7-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C(OC2OC(CO)C(O)C(O)C2O)=C2C=CC(=O)OC2=C1
InChI Identifier
InChI=1/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3
InChI KeyDHNNEMKGTXETQO-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-1.1ChemAxon
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area144.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity88.6 m³·mol⁻¹ChemAxon
Polarizability36.31 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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
  1. Mohamed TA, Abd El Aty AA, Shahat AA, Abdel-Azim NS, Shams KA, Elshamy AA, Ahmed MM, Youns SHH, El-Wassimy TM, El-Toumy SA, Hegazy MF: New antimicrobial metabolites from the medicinal herb Artemisia herba-Alba. Nat Prod Res. 2021 Jun;35(12):1959-1967. doi: 10.1080/14786419.2019.1647430. Epub 2019 Jul 31. [PubMed:31364880  ]