Np mrd loader

Showing NP-Card for Psoberan (NP0046690)

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Record Information
Version2.0
Created at2022-03-17 20:11:15 UTC
Updated at2022-03-17 20:11:15 UTC
NP-MRD IDNP0046690
Secondary Accession NumbersNone
Natural Product Identification
Common NamePsoberan
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046690 (Psoberan)


  Mrv0541 02241221202D          

 30 34  0  0  0  0            999 V2000
   -0.9836    1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    1.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -0.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4342   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
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3D MOL for NP0046690 (Psoberan)

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3D SDF for NP0046690 (Psoberan)

  Mrv0541 02241221202D          

 30 34  0  0  0  0            999 V2000
   -0.9836    1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    1.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -0.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4342   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1OC2=CC3=C(C=CO3)C=C2C=C1.COC1=C2C=CC(=O)OC2=CC2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O4.C11H6O3/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9;12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h2-6H,1H3;1-6H

> <INCHI_KEY>
IAMQACMBFNNMJC-UHFFFAOYSA-N

> <FORMULA>
C23H14O7

> <MOLECULAR_WEIGHT>
402.3531

> <EXACT_MASS>
402.073952802

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.876876043341447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-7H-furo[3,2-g]chromen-7-one; 7H-furo[3,2-g]chromen-7-one

> <JCHEM_LOGP>
1.7848117503333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.812351127952312

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
56.852900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bergapten; psoralen

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046690 (Psoberan)
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PDB for NP0046690 (Psoberan)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.836   3.513   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.502   2.743   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.502   1.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.831   0.433   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.165   1.203   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.499   0.433   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.499  -1.107   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.832  -1.877   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.165  -1.877   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.831  -1.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.502  -1.877   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.836  -1.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.836   0.433   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.301   0.909   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.206  -0.337   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.301  -1.583   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.240  -1.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.906  -0.880   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.906   0.660   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.572   1.430   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.240   1.430   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.573   0.660   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.907   1.430   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.241   0.660   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.241  -0.880   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.705  -1.356   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.611  -0.110   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.705   1.136   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.907  -1.650   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.573  -0.880   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   18   30                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
CONECT   29   25   30                                                       
CONECT   30   29   22   17                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

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3D PDB for NP0046690 (Psoberan)
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SMILES for NP0046690 (Psoberan)
O=C1OC2=CC3=C(C=CO3)C=C2C=C1.COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
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INCHI for NP0046690 (Psoberan)
InChI=1S/C12H8O4.C11H6O3/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9;12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h2-6H,1H3;1-6H
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View in JSmol
SynonymsNot Available
Chemical FormulaC23H14O7
Average Mass402.3531 Da
Monoisotopic Mass402.07395 Da
IUPAC Name4-methoxy-7H-furo[3,2-g]chromen-7-one; 7H-furo[3,2-g]chromen-7-one
Traditional Namebergapten; psoralen
CAS Registry NumberNot Available
SMILES
O=C1OC2=CC3=C(C=CO3)C=C2C=C1.COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
InChI Identifier
InChI=1S/C12H8O4.C11H6O3/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9;12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h2-6H,1H3;1-6H
InChI KeyIAMQACMBFNNMJC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ficus caricaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCoumarins and derivatives  
Sub ClassFuranocoumarins  
Direct Parent5-methoxypsoralens  
Alternative Parents
Substituents
  • 5-methoxypsoralen
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Benzofuran
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Pyranone
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Furan
    • 

  • Heteroaromatic compound
    • 

  • Lactone
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
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
logP1.78ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48.67 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.85 m³·mol⁻¹ChemAxon
Polarizability20.88 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005493  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162699  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available