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Showing NP-Card for Licarin C (NP0336945)

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Record Information
Version2.0
Created at2024-09-11 08:32:43 UTC
Updated at2024-09-11 08:32:43 UTC
NP-MRD IDNP0336945
Secondary Accession NumbersNone
Natural Product Identification
Common NameLicarin C
Description Licarin C was first documented in 2016 (PMID: 26920294). Based on a literature review very few articles have been published on Licarin C (PMID: 27396199).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336945 (Licarin C)


  Mrv2104 05262311042D          

 27 29  0  0  0  0            999 V2000
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    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    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
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 21  1  0  0  0  0
M  END
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3D MOL for NP0336945 (Licarin C)

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3D SDF for NP0336945 (Licarin C)

  Mrv2104 05262311042D          

 27 29  0  0  0  0            999 V2000
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    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
   -4.3409    0.8085    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
    2.7845    0.6979    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
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    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
    2.0701    1.1104    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
    0.6411    1.1104    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
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    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    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
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
 13  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0336945

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3/b8-7-

> <INCHI_KEY>
GPTWTKZDAAYJRN-FPLPWBNLNA-N

> <FORMULA>
C22H26O5

> <MOLECULAR_WEIGHT>
370.445

> <EXACT_MASS>
370.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.2949895507455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-3-methyl-5-[(1Z)-prop-1-en-1-yl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran

> <JCHEM_LOGP>
4.497328070333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224870586584143

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
105.7978

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-3-methyl-5-[(1Z)-prop-1-en-1-yl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336945 (Licarin C)
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PDB for NP0336945 (Licarin C)
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       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.333   0.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.333   5.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.103   1.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.023   1.509   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      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.793   0.175   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.793   5.510   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7    1    8                                                       
CONECT    8    7   14                                                       
CONECT    9   14   16                                                       
CONECT   10   14   17                                                       
CONECT   11   15   18                                                       
CONECT   12   15   19                                                       
CONECT   13    2   16   20                                                  
CONECT   14    8    9   10                                                  
CONECT   15   11   12   20                                                  
CONECT   16    9   13   21                                                  
CONECT   17   10   21   23                                                  
CONECT   18   11   22   24                                                  
CONECT   19   12   22   25                                                  
CONECT   20   13   15   27                                                  
CONECT   21   16   17   27                                                  
CONECT   22   18   19   26                                                  
CONECT   23    3   17                                                       
CONECT   24    4   18                                                       
CONECT   25    5   19                                                       
CONECT   26    6   22                                                       
CONECT   27   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

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3D PDB for NP0336945 (Licarin C)
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SMILES for NP0336945 (Licarin C)
COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C(OC)C(OC)=C1
Download
INCHI for NP0336945 (Licarin C)
InChI=1/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3/b8-7-
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SynonymsNot Available
Chemical FormulaC22H26O5
Average Mass370.4450 Da
Monoisotopic Mass370.17802 Da
IUPAC Name7-methoxy-3-methyl-5-[(1Z)-prop-1-en-1-yl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran
Traditional Name7-methoxy-3-methyl-5-[(1Z)-prop-1-en-1-yl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C(OC)C(OC)=C1
InChI Identifier
InChI=1/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3/b8-7-
InChI KeyGPTWTKZDAAYJRN-FPLPWBNLNA-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
logP4.5ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.15 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity105.8 m³·mol⁻¹ChemAxon
Polarizability41.29 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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. Munoz Acuna U, Carcache PJ, Matthew S, Carcache de Blanco EJ: New acyclic bis phenylpropanoid and neolignans, from Myristica fragrans Houtt., exhibiting PARP-1 and NF-kappaB inhibitory effects. Food Chem. 2016 Jul 1;202:269-75. doi: 10.1016/j.foodchem.2016.01.060. Epub 2016  Jan 15. [PubMed:26920294  ] 
  2. Chiu S, Wang T, Belski M, Abourashed EA: HPLC-Guided Isolation, Purification and Characterization of Phenylpropanoid and Phenolic Constituents of Nutmeg Kernel (Myristica fragrans). Nat Prod Commun. 2016 Apr;11(4):483-8. [PubMed:27396199  ]