NP-MRD: Showing NP-Card for (-)-Orthosiphol O (NP0080037)

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Record Information

Version

2.0

Created at

2022-04-29 01:05:03 UTC

Updated at

2022-04-29 01:05:03 UTC

NP-MRD ID

NP0080037

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Orthosiphol O

Description

Orthosiphol O belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (-)-Orthosiphol O is found in Orthosiphon aristatus and Orthosiphon stamineus . Based on a literature review very few articles have been published on orthosiphol O.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203052D          

 49 53  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292203052D          

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    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  1  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
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1599    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
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  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    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 16  5  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  6  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  1  0  0  0
 26 30  1  1  0  0  0
 30 31  2  0  0  0  0
 26 32  1  6  0  0  0
 17 33  1  6  0  0  0
  5 34  1  6  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  2 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
  1 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080037

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](OC(=O)C3=CC=CC=C3)[C@H](OC(C)=O)[C@H](OC(=O)C3=CC=CC=C3)[C@]2(C)[C@H]2[C@H](O)C[C@](C)(C=C)C(=O)[C@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O11/c1-8-36(6)20-25(41)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(48-32(42)23-15-11-9-12-16-23)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1

> <INCHI_KEY>
MTXOFPKHBDQARM-OFUWLHILSA-N

> <FORMULA>
C38H44O11

> <MOLECULAR_WEIGHT>
676.759

> <EXACT_MASS>
676.288362237

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.04465941696732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-3,9-bis(acetyloxy)-2-(benzoyloxy)-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-tetradecahydrophenanthren-4-yl benzoate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
5.272450718999998

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.870557408108084

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818859626678021

> <JCHEM_PKA_STRONGEST_BASIC>
-2.898949269390519

> <JCHEM_POLAR_SURFACE_AREA>
162.73

> <JCHEM_REFRACTIVITY>
174.92739999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-3,9-bis(acetyloxy)-2-(benzoyloxy)-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2H-phenanthren-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.184   4.771   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.724   4.771   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.414   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.414  -4.565   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.104  -5.898   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.566   0.047   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.620  -1.492   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.566   1.493   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.334  -1.897   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.030  -1.380   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.777  -2.103   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.034  -1.897   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.654   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.114  -1.897   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
CONECT    1    2    6   46                                                  
CONECT    2    1    3   37                                                  
CONECT    3    2    4   35   36                                             
CONECT    4    3    5   19                                                  
CONECT    5    4    6   16   34                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    5   17   28                                                  
CONECT   17   16   18   24   33                                             
CONECT   18   17   19   20                                                  
CONECT   19   18    4                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   17   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30   32                                             
CONECT   27   26   28                                                       
CONECT   28   27   16   29                                                  
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30                                                            
CONECT   32   26                                                            
CONECT   33   17                                                            
CONECT   34    5                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    2   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46    1   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₄O₁₁

Average Mass

676.7590 Da

Monoisotopic Mass

676.28836 Da

IUPAC Name

(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-3,9-bis(acetyloxy)-2-(benzoyloxy)-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-tetradecahydrophenanthren-4-yl benzoate

Traditional Name

(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-3,9-bis(acetyloxy)-2-(benzoyloxy)-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2H-phenanthren-4-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](OC(=O)C3=CC=CC=C3)[C@H](OC(C)=O)[C@H](OC(=O)C3=CC=CC=C3)[C@]2(C)[C@H]2[C@H](O)C[C@](C)(C=C)C(=O)[C@]12O

InChI Identifier

InChI=1S/C38H44O11/c1-8-36(6)20-25(41)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(48-32(42)23-15-11-9-12-16-23)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1

InChI Key

MTXOFPKHBDQARM-OFUWLHILSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Orthosiphon aristatus	LOTUS Database	35616633
Orthosiphon stamineus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Pimarane diterpenoid
Hydrophenanthrene
Phenanthrene
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Cyclitol or derivatives
Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	3.76	ALOGPS
logP	5.27	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.82	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	162.73 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	174.93 m³·mol⁻¹	ChemAxon
Polarizability	70.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00044975

Chemspider ID

8208034

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10032464

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Orthosiphol O (NP0080037)

MOL for NP0080037 ((-)-Orthosiphol O)

3D MOL for NP0080037 ((-)-Orthosiphol O)

3D SDF for NP0080037 ((-)-Orthosiphol O)

3D-SDF for NP0080037 ((-)-Orthosiphol O)

PDB for NP0080037 ((-)-Orthosiphol O)

3D PDB for NP0080037 ((-)-Orthosiphol O)

SMILES for NP0080037 ((-)-Orthosiphol O)

INCHI for NP0080037 ((-)-Orthosiphol O)

Structure for NP0080037 ((-)-Orthosiphol O)

3D Structure for NP0080037 ((-)-Orthosiphol O)