Np mrd loader

Showing NP-Card for Trifolian (NP0335032)

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Record Information
Version2.0
Created at2024-09-10 23:35:09 UTC
Updated at2024-09-10 23:35:10 UTC
NP-MRD IDNP0335032
Secondary Accession NumbersNone
Natural Product Identification
Common NameTrifolian
DescriptionTrifolian belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Based on a literature review very few articles have been published on Trifolian.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335032 (Trifolian)


  Mrv2104 05262302072D          

 24 28  0  0  0  0            999 V2000
   -0.3164    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    2.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    3.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    3.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325    0.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5794    2.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    2.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 17  1  0  0  0  0
 21  5  1  0  0  0  0
 21 13  1  0  0  0  0
 22  6  1  0  0  0  0
 22 11  1  0  0  0  0
 23  6  1  0  0  0  0
 23 12  1  0  0  0  0
 24 10  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
Download

3D MOL for NP0335032 (Trifolian)

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3D SDF for NP0335032 (Trifolian)

  Mrv2104 05262302072D          

 24 28  0  0  0  0            999 V2000
   -0.3164    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    2.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    3.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    3.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325    0.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5794    2.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    2.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 17  1  0  0  0  0
 21  5  1  0  0  0  0
 21 13  1  0  0  0  0
 22  6  1  0  0  0  0
 22 11  1  0  0  0  0
 23  6  1  0  0  0  0
 23 12  1  0  0  0  0
 24 10  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C2=C(OCC3C2OC2=CC4=C(OCO4)C=C32)C=C1O

> <INCHI_IDENTIFIER>
InChI=1/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3

> <INCHI_KEY>
PCVFSIAOIHIYNK-UHFFFAOYNA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.292

> <EXACT_MASS>
330.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.56866341186401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaene-14,16-diol

> <JCHEM_LOGP>
1.8288915423333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.866159866868053

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.414458055338766

> <JCHEM_PKA_STRONGEST_BASIC>
-4.25288149838771

> <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

> <JCHEM_REFRACTIVITY>
80.80890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
15-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaene-14,16-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335032 (Trifolian)
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PDB for NP0335032 (Trifolian)
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      -0.591   5.527   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.387   1.625   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.992   1.696   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.495   4.703   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.925   0.633   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.142   3.034   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.081   2.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.601   2.017   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.131   2.973   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.135   3.980   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.747   2.348   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.801   3.887   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.528   1.803   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.204   3.187   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.343   4.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.740   3.294   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.807   4.357   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.405   2.866   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.018   5.848   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.946   5.634   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.389   0.526   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.194   1.821   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.282   4.311   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.688   4.507   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2    7   11                                                       
CONECT    3    9   13                                                       
CONECT    4   10   12                                                       
CONECT    5    8   21                                                       
CONECT    6   22   23                                                       
CONECT    7    2    8   10                                                  
CONECT    8    5    7   16                                                  
CONECT    9    3   17   18                                                  
CONECT   10    4    7   24                                                  
CONECT   11    2   12   22                                                  
CONECT   12    4   11   23                                                  
CONECT   13    3   14   21                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   17   19                                                  
CONECT   16    8   14   24                                                  
CONECT   17    9   15   20                                                  
CONECT   18    9                                                            
CONECT   19   15                                                            
CONECT   20    1   17                                                       
CONECT   21    5   13                                                       
CONECT   22    6   11                                                       
CONECT   23    6   12                                                       
CONECT   24   10   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

Download
3D PDB for NP0335032 (Trifolian)
Download
SMILES for NP0335032 (Trifolian)
COC1=C(O)C2=C(OCC3C2OC2=CC4=C(OCO4)C=C32)C=C1O
Download
INCHI for NP0335032 (Trifolian)
InChI=1/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H14O7
Average Mass330.2920 Da
Monoisotopic Mass330.07395 Da
IUPAC Name15-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaene-14,16-diol
Traditional Name15-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaene-14,16-diol
CAS Registry NumberNot Available
SMILES
COC1=C(O)C2=C(OCC3C2OC2=CC4=C(OCO4)C=C32)C=C1O
InChI Identifier
InChI=1/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3
InChI KeyPCVFSIAOIHIYNK-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 pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the  6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassIsoflavonoids  
Sub ClassFuranoisoflavonoids  
Direct ParentPterocarpans  
Alternative Parents
Substituents
  • Pterocarpan
    • 

  • Isoflavanol
    • 

  • Isoflavan
    • 

  • 1-benzopyran
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • Coumaran
    • 

  • Benzodioxole
    • 

  • Benzofuran
    • 

  • Anisole
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP1.83ChemAxon
pKa (Strongest Acidic)9.41ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.61 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity80.81 m³·mol⁻¹ChemAxon
Polarizability32.57 ųChemAxon
Number of Rings5ChemAxon
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 IDC00009632  
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 ReferencesNot Available