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Showing NP-Card for (R)-Hispaglabridin B (NP0336958)

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Record Information
Version2.0
Created at2024-09-11 08:36:04 UTC
Updated at2024-09-11 08:36:04 UTC
NP-MRD IDNP0336958
Secondary Accession NumbersNone
Natural Product Identification
Common Name(R)-Hispaglabridin B
Description(R)-Hispaglabridin B belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Based on a literature review very few articles have been published on (R)-Hispaglabridin B.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336958 ((R)-Hispaglabridin B)


  Mrv2104 05262311082D          

 29 33  0  0  0  0            999 V2000
   -4.4550    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550    0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  2  0  0  0  0
 21  7  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 15  2  0  0  0  0
 23 19  1  0  0  0  0
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 24  2  1  0  0  0  0
 24 11  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 12  1  0  0  0  0
 26 22  1  0  0  0  0
 27 14  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
Download

3D MOL for NP0336958 ((R)-Hispaglabridin B)

Download
3D SDF for NP0336958 ((R)-Hispaglabridin B)

  Mrv2104 05262311082D          

 29 33  0  0  0  0            999 V2000
   -4.4550    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550    0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  2  0  0  0  0
 21  7  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 15  2  0  0  0  0
 23 19  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 11  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 12  1  0  0  0  0
 26 22  1  0  0  0  0
 27 14  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336958

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3

> <INCHI_KEY>
CJUFYKORDZSOLF-UHFFFAOYNA-N

> <FORMULA>
C25H26O4

> <MOLECULAR_WEIGHT>
390.479

> <EXACT_MASS>
390.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45633126266424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl}-2,2-dimethyl-2H-chromen-5-ol

> <JCHEM_LOGP>
5.296490003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.700289290364388

> <JCHEM_PKA_STRONGEST_BASIC>
-4.416554907279388

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
115.76609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hispaglabridin B

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336958 ((R)-Hispaglabridin B)
Download
PDB for NP0336958 ((R)-Hispaglabridin B)
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      -8.316   3.094   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.316   1.114   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.366   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.366   0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    7   15                                                       
CONECT    6    8   17                                                       
CONECT    7    5   21                                                       
CONECT    8    6   20                                                       
CONECT    9   11   18                                                       
CONECT   10   12   19                                                       
CONECT   11    9   24                                                       
CONECT   12   10   25                                                       
CONECT   13   15   16                                                       
CONECT   14   16   27                                                       
CONECT   15    5   13   23                                                  
CONECT   16   13   14   17                                                  
CONECT   17    6   16   22                                                  
CONECT   18    9   20   22                                                  
CONECT   19   10   21   23                                                  
CONECT   20    8   18   28                                                  
CONECT   21    7   19   29                                                  
CONECT   22   17   18   26                                                  
CONECT   23   15   19   27                                                  
CONECT   24    1    2   11   28                                             
CONECT   25    3    4   12   29                                             
CONECT   26   22                                                            
CONECT   27   14   23                                                       
CONECT   28   20   24                                                       
CONECT   29   21   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

Download
3D PDB for NP0336958 ((R)-Hispaglabridin B)
Download
SMILES for NP0336958 ((R)-Hispaglabridin B)
CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1
Download
INCHI for NP0336958 ((R)-Hispaglabridin B)
InChI=1/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC25H26O4
Average Mass390.4790 Da
Monoisotopic Mass390.18311 Da
IUPAC Name6-{8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl}-2,2-dimethyl-2H-chromen-5-ol
Traditional Namehispaglabridin B
CAS Registry NumberNot Available
SMILES
CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1
InChI Identifier
InChI=1/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3
InChI KeyCJUFYKORDZSOLF-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 pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassIsoflavonoids  
Sub ClassPyranoisoflavonoids  
Direct ParentPyranoisoflavonoids  
Alternative Parents
Substituents
  • Pyranoisoflavonoid
    • 

  • Hydroxyisoflavonoid
    • 

  • Isoflavanol
    • 

  • Isoflavan
    • 

  • Pyranochromene
    • 

  • 2,2-dimethyl-1-benzopyran
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • 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
logP5.3ChemAxon
pKa (Strongest Acidic)9.7ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity115.77 m³·mol⁻¹ChemAxon
Polarizability43.46 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00009735  
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