Np mrd loader

Showing NP-Card for Cnidicin (NP0048555)

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Record Information
Version2.0
Created at2022-03-17 20:58:18 UTC
Updated at2022-03-17 20:58:18 UTC
NP-MRD IDNP0048555
Secondary Accession NumbersNone
Natural Product Identification
Common NameCnidicin
Description Cnidicin is found in Ostericum grosseserratum.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048555 (Cnidicin)


  Mrv0541 02241219562D          

 26 28  0  0  0  0            999 V2000
    1.0718   -0.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0718   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -0.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0718    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
Download

3D MOL for NP0048555 (Cnidicin)

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3D SDF for NP0048555 (Cnidicin)

  Mrv0541 02241219562D          

 26 28  0  0  0  0            999 V2000
    1.0718   -0.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -0.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCOC1=C2OC(=O)C=CC2=C(OCC=C(C)C)C2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-13(2)7-10-23-18-15-5-6-17(22)26-20(15)21(25-11-8-14(3)4)19-16(18)9-12-24-19/h5-9,12H,10-11H2,1-4H3

> <INCHI_KEY>
HJMDOAWWVCOEDW-UHFFFAOYSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.783120052300646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,9-bis[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.3496326640000005

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0825226474508978

> <JCHEM_POLAR_SURFACE_AREA>
57.900000000000006

> <JCHEM_REFRACTIVITY>
101.55250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9-bis[(3-methylbut-2-en-1-yl)oxy]furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048555 (Cnidicin)
Download
PDB for NP0048555 (Cnidicin)
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  O   UNK     0       2.001  -1.537   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.669  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.669   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.336   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.336  -0.767   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.668  -1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.666  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.666  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.464  -1.245   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.370   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.464   1.247   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.001   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.666   1.543   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.666   3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.001  -3.847   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.333  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.333  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.669   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.669   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.001   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.001   7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.336   5.390   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9   17                                                       
CONECT    9    2    8   10                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   10   13   15                                                  
CONECT   15    3   14   16                                                  
CONECT   16   15   22                                                       
CONECT   17    8   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

Download
3D PDB for NP0048555 (Cnidicin)
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SMILES for NP0048555 (Cnidicin)
CC(C)=CCOC1=C2OC(=O)C=CC2=C(OCC=C(C)C)C2=C1OC=C2
Download
INCHI for NP0048555 (Cnidicin)
InChI=1S/C21H22O5/c1-13(2)7-10-23-18-15-5-6-17(22)26-20(15)21(25-11-8-14(3)4)19-16(18)9-12-24-19/h5-9,12H,10-11H2,1-4H3
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View in JSmol
Synonyms
ValueSource
58-DiprenyloxypsoralenChEMBL
Chemical FormulaC21H22O5
Average Mass354.3964 Da
Monoisotopic Mass354.14672 Da
IUPAC Name4,9-bis[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one
Traditional Name4,9-bis[(3-methylbut-2-en-1-yl)oxy]furo[3,2-g]chromen-7-one
CAS Registry Number14348-21-1
SMILES
CC(C)=CCOC1=C2OC(=O)C=CC2=C(OCC=C(C)C)C2=C1OC=C2
InChI Identifier
InChI=1S/C21H22O5/c1-13(2)7-10-23-18-15-5-6-17(22)26-20(15)21(25-11-8-14(3)4)19-16(18)9-12-24-19/h5-9,12H,10-11H2,1-4H3
InChI KeyHJMDOAWWVCOEDW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus limonFooDB
Ostericum grosseserratumLOTUS Database
Chemical Taxonomy
Description 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
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Benzofuran
    • 

  • Alkyl aryl ether
    • 

  • Pyranone
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Lactone
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen 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
logP4.37ALOGPS
logP4.35ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.9 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity101.55 m³·mol⁻¹ChemAxon
Polarizability38.78 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 IDFDB015547  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10043694  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available