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Showing NP-Card for Pallidol (NP0047586)

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Record Information
Version2.0
Created at2022-03-17 20:42:37 UTC
Updated at2022-03-17 20:42:37 UTC
NP-MRD IDNP0047586
Secondary Accession NumbersNone
Natural Product Identification
Common NamePallidol
Description Pallidol is found in Ampelopsis brevipedunculata var hancei , Ampelopsis glandulosa, Caragana sinica , Carex folliculata, Cissus pallida, Cissus quadrangularis , Cyperus longus, Mallotus pallidus, Parthenocissus tricuspidata, Plasmopara viticola, Sophora alopecuroides, Sophora leachiana, Vitis amurensis, Vitis betulifolia, Vitis chunganensis, Vitis coignetiae , Vitis heyneana, Vitis thunbergii, Vitis vinifera and Vitis vinifera .
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047586 (Pallidol)


  Mrv0541 02241218462D          

 34 39  0  0  0  0            999 V2000
    1.2327    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -2.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    2.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    1.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -2.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  2  0  0  0  0
  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  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  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
Download

3D MOL for NP0047586 (Pallidol)

Download
3D SDF for NP0047586 (Pallidol)

  Mrv0541 02241218462D          

 34 39  0  0  0  0            999 V2000
    1.2327    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -2.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    2.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    1.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -2.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  2  0  0  0  0
  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  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  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047586

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1C2C(C(C3=C(O)C=C(O)C=C23)C2=CC=C(O)C=C2)C2=C1C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H

> <INCHI_KEY>
YNVJOQCPHWKWSO-UHFFFAOYSA-N

> <FORMULA>
C28H22O6

> <MOLECULAR_WEIGHT>
454.4707

> <EXACT_MASS>
454.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.84927035987157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10(15),11,13-hexaene-4,6,12,14-tetrol

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
5.314154552

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.538122429430466

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.07366583123471

> <JCHEM_PKA_STRONGEST_BASIC>
-5.450553092421562

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
127.94200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pallidol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047586 (Pallidol)
Download
PDB for NP0047586 (Pallidol)
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       2.301   4.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.371   3.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.909   1.581   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.488   1.279   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.703  -0.122   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.893  -1.648   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.426  -2.277   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.882  -3.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.303  -4.093   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.371  -2.987   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.022  -1.579   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.493  -1.171   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.816   0.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.006   1.648   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.301   2.325   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.727   1.589   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.023   2.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.107   3.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.678   4.634   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.383   3.957   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.907  -2.261   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.617  -1.586   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.293  -2.433   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.375  -3.849   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.778  -4.637   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.097  -3.790   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.395  -4.465   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.418   2.387   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.772   3.793   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.187   5.006   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.899   3.505   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.395   4.575   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.905  -3.395   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.077  -5.006   0.000  0.00  0.00           O+0
CONECT    1    2   29                                                       
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13    5   12   14                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   15   19                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23                                                       
CONECT   23    6   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   21   25   27                                                  
CONECT   27   26                                                            
CONECT   28    4   14   29                                                  
CONECT   29    1   28   30                                                  
CONECT   30   29                                                            
CONECT   31    2                                                            
CONECT   32   18                                                            
CONECT   33   10                                                            
CONECT   34    8                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

Download
3D PDB for NP0047586 (Pallidol)
Download
SMILES for NP0047586 (Pallidol)
OC1=CC=C(C=C1)C1C2C(C(C3=C(O)C=C(O)C=C23)C2=CC=C(O)C=C2)C2=C1C(O)=CC(O)=C2
Download
INCHI for NP0047586 (Pallidol)
InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC28H22O6
Average Mass454.4707 Da
Monoisotopic Mass454.14164 Da
IUPAC Name8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10(15),11,13-hexaene-4,6,12,14-tetrol
Traditional Namepallidol
CAS Registry Number105037-88-5
SMILES
OC1=CC=C(C=C1)C1C2C(C(C3=C(O)C=C(O)C=C23)C2=CC=C(O)C=C2)C2=C1C(O)=CC(O)=C2
InChI Identifier
InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H
InChI KeyYNVJOQCPHWKWSO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ampelopsis brevipedunculata var hanceiPlant
Ampelopsis glandulosaLOTUS Database
Caragana sinicaPlant
Carex folliculataLOTUS Database
Cissus pallidaPlant
Cissus quadrangularisPlant
Cyperus longusLOTUS Database
Mallotus pallidusLOTUS Database
Parthenocissus tricuspidataPlant
Plasmopara viticolaLOTUS Database
Rheum rhabarbarumFooDB
Sophora alopecuroidesLOTUS Database
Sophora leachianaPlant
Vitis amurensisPlant
Vitis betulifoliaPlant
Vitis chunganensisPlant
Vitis coignetiaePlant
Vitis heyneanaPlant
Vitis thunbergiiPlant
Vitis viniferaLOTUS Database
Vitis vinifera L.Plant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassIndanes  
Sub ClassNot Available
Direct ParentIndanes  
Alternative Parents
Substituents
  • Indane
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Polyol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP3.71ALOGPS
logP5.31ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)9.07ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area121.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity127.94 m³·mol⁻¹ChemAxon
Polarizability47.85 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011283  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPallidol  
METLIN IDNot Available
PubChem Compound57518717  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available