NP-MRD: Showing NP-Card for 4'-Hydroxyanigorootin (NP0336124)

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Record Information

Version

2.0

Created at

2024-09-11 04:50:58 UTC

Updated at

2024-09-11 04:50:58 UTC

NP-MRD ID

NP0336124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-Hydroxyanigorootin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307232D          

 45 54  0  0  0  0            999 V2000
   -2.1362   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1459    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7268    2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  2  0  0  0  0
M  END


  Mrv2104 05262307232D          

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   -2.1362   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4349   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7268    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8513    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2856   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    0.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0336124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=CC=C5C=CC(C6=CC=CC=C6)=C6C(=O)C7(O)OC8=C(C3C7C4=C56)C2=C(C=C8)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C38H22O7/c39-22-12-6-19(7-13-22)24-15-9-21-11-17-26-32-28(21)30(24)36(41)38(43)34(32)33-31-25(45-38)16-10-20-8-14-23(18-4-2-1-3-5-18)29(27(20)31)35(40)37(33,42)44-26/h1-17,33-34,39,42-43H

> <INCHI_KEY>
XZCJFUARCWOJON-UHFFFAOYNA-N

> <FORMULA>
C38H22O7

> <MOLECULAR_WEIGHT>
590.587

> <EXACT_MASS>
590.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
62.27744181867519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,14-dihydroxy-22-(4-hydroxyphenyl)-9-phenyl-2,15-dioxaoctacyclo[21.3.1.1^{10,14}.0^{3,12}.0^{6,11}.0^{13,26}.0^{16,25}.0^{19,24}]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

> <JCHEM_LOGP>
6.696021993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.579010718390744

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.051302269555674

> <JCHEM_PKA_STRONGEST_BASIC>
-4.749074328151207

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
165.1275

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,14-dihydroxy-22-(4-hydroxyphenyl)-9-phenyl-2,15-dioxaoctacyclo[21.3.1.1^{10,14}.0^{3,12}.0^{6,11}.0^{13,26}.0^{16,25}.0^{19,24}]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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      -3.988  -2.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.988  -4.222   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.650  -4.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.315  -4.222   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.315  -2.676   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.650  -1.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.022  -4.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.357  -4.222   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.357  -2.676   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.022  -1.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.022  -0.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.315   0.401   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.650  -0.367   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.678  -1.905   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.678  -0.367   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.357   0.401   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.357   1.934   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.022   2.699   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.315   1.934   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.006   0.401   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.006   1.934   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.678   2.699   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.678   4.232   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.357   4.995   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.022   4.232   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.322   2.699   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.322   4.232   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.006   4.995   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.325  -1.905   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.325  -0.367   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.657   0.419   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.000  -0.367   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.000  -1.905   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.657  -2.676   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.988   0.419   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.315  -1.145   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.678   1.179   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.346  -0.367   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.662   1.934   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.662   0.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.008  -0.385   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.342   0.385   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.342   1.934   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.008   2.699   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.342   0.401   0.000  0.00  0.00           O+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   13                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   19   36                                             
CONECT   13    6   12   35                                                  
CONECT   14    9   15                                                       
CONECT   15   14   16   20   37                                             
CONECT   16   11   15   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   25                                                  
CONECT   19   12   18                                                       
CONECT   20   15   21   38                                                  
CONECT   21   20   22   26                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   18   24                                                       
CONECT   26   21   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   23   27                                                       
CONECT   29    1   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   29   33                                                       
CONECT   35   13                                                            
CONECT   36   12                                                            
CONECT   37   15                                                            
CONECT   38   20                                                            
CONECT   39   26   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   39   43                                                       
CONECT   45   32                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₂₂O₇

Average Mass

590.5870 Da

Monoisotopic Mass

590.13655 Da

IUPAC Name

1,14-dihydroxy-22-(4-hydroxyphenyl)-9-phenyl-2,15-dioxaoctacyclo[21.3.1.1^{10,14}.0^{3,12}.0^{6,11}.0^{13,26}.0^{16,25}.0^{19,24}]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

Traditional Name

1,14-dihydroxy-22-(4-hydroxyphenyl)-9-phenyl-2,15-dioxaoctacyclo[21.3.1.1^{10,14}.0^{3,12}.0^{6,11}.0^{13,26}.0^{16,25}.0^{19,24}]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=CC=C5C=CC(C6=CC=CC=C6)=C6C(=O)C7(O)OC8=C(C3C7C4=C56)C2=C(C=C8)C=C1

InChI Identifier

InChI=1/C38H22O7/c39-22-12-6-19(7-13-22)24-15-9-21-11-17-26-32-28(21)30(24)36(41)38(43)34(32)33-31-25(45-38)16-10-20-8-14-23(18-4-2-1-3-5-18)29(27(20)31)35(40)37(33,42)44-26/h1-17,33-34,39,42-43H

InChI Key

XZCJFUARCWOJON-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.7	ChemAxon
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	165.13 m³·mol⁻¹	ChemAxon
Polarizability	62.28 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 4'-Hydroxyanigorootin (NP0336124)

MOL for NP0336124 (4'-Hydroxyanigorootin)

3D MOL for NP0336124 (4'-Hydroxyanigorootin)

3D SDF for NP0336124 (4'-Hydroxyanigorootin)

3D-SDF for NP0336124 (4'-Hydroxyanigorootin)

PDB for NP0336124 (4'-Hydroxyanigorootin)

3D PDB for NP0336124 (4'-Hydroxyanigorootin)

SMILES for NP0336124 (4'-Hydroxyanigorootin)

INCHI for NP0336124 (4'-Hydroxyanigorootin)

Structure for NP0336124 (4'-Hydroxyanigorootin)

3D Structure for NP0336124 (4'-Hydroxyanigorootin)