NP-MRD: Showing NP-Card for Taxoquinone (NP0139616)

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Record Information

Version

2.0

Created at

2022-06-29 20:02:33 UTC

Updated at

2022-06-29 20:02:33 UTC

NP-MRD ID

NP0139616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taxoquinone

Description

HORMINON belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Taxoquinone is found in Peltodon longipes, Isodon lophanthoides, Isodon serra, Lepechinia bullata, Salvia absconditiflora, Salvia amplexicaulis, Salvia blepharochlaena, Salvia candidissima, Salvia deserta, Salvia dianthera, Salvia eriophora, Salvia fruticosa, Salvia hypargeia, Salvia lanigera, Salvia lavanduloides, Salvia multicaulis, Salvia napifolia, Salvia nemorosa, Salvia officinalis, Salvia pachystachya, Salvia palaestina, Salvia pisidica, Salvia reptans, Salvia tomentosa, Salvia virgata and Salvia wiedemannii. HORMINON is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    5.2711    1.0650    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -0.1491    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180   -0.4242   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    0.0695   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -0.7149    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -1.7599    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -0.5755    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    0.3961   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    1.3267   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.2596   -1.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    1.1673   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    1.9393   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    0.5191   -0.7687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3622    1.8433   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -0.5452   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -1.2252   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -0.3886   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715    0.2660    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    1.6188    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579   -0.5476    1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514    0.3851    0.5228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2040   -0.6009    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415   -1.5114    0.9187 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672   -2.1378    2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084    1.8395    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    1.3996    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    0.7320    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296   -1.0388    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -1.4963   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    0.1459   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937   -0.1090   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -2.6542    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    1.9562   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    2.7209   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    1.7812   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -1.3155   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -0.1089   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318   -1.5458   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -2.1959   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    0.3012   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681   -1.1105   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    2.4369    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    1.8351   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986    1.6659    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.1872    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631   -0.2874    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -1.6224    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.3993    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423   -1.2895    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -0.1176    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983   -2.3021    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -3.1083    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11  4  1  0
 21 13  1  0
 23  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  1
 22 49  1  0
 22 50  1  0
 23 51  1  6
 24 52  1  0
M  END


  Mrv1533004261519082D          

 24 26  0  0  0  0            999 V2000
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   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
    4.0145    0.4125    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
    2.7770    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
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   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
    1.1270   -0.3020    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    0.4125    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    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 12 23  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C(O)C2=C(C(=O)C1=O)C1(C)CCCC(C)(C)C1CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21-22H,6-9H2,1-5H3

> <INCHI_KEY>
WAZYPYJGZYLHHT-UHFFFAOYSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.22918205981728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,10-dihydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-3,4-dione

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.5048586759999996

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.556479537268899

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.873612566373702

> <JCHEM_PKA_STRONGEST_BASIC>
-3.060044930413741

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
94.12819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,10-dihydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.724   2.104   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  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10                                                            
CONECT   12    7   13   17   23                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21   22                                             
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    6   20                                                  
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   16                                                            
CONECT   23   12                                                            
CONECT   24    5                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₄

Average Mass

332.4400 Da

Monoisotopic Mass

332.19876 Da

IUPAC Name

1,10-dihydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-3,4-dione

Traditional Name

1,10-dihydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C2=C(C(=O)C1=O)C1(C)CCCC(C)(C)C1CC2O

InChI Identifier

InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21-22H,6-9H2,1-5H3

InChI Key

WAZYPYJGZYLHHT-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Hyptis comaroides	LOTUS Database	35616633
Isodon lophanthoides	LOTUS Database	35616633
Isodon serra	LOTUS Database	35616633
Lepechinia bullata	LOTUS Database	35616633
Salvia absconditiflora	LOTUS Database	35616633
Salvia amplexicaulis	LOTUS Database	35616633
Salvia blepharochlaena	LOTUS Database	35616633
Salvia candidissima	LOTUS Database	35616633
Salvia deserta	LOTUS Database	35616633
Salvia dianthera	LOTUS Database	35616633
Salvia eriophora	LOTUS Database	35616633
Salvia fruticosa	LOTUS Database	35616633
Salvia hypargeia	LOTUS Database	35616633
Salvia lanigera	LOTUS Database	35616633
Salvia lavanduloides	LOTUS Database	35616633
Salvia multicaulis	LOTUS Database	35616633
Salvia napifolia	LOTUS Database	35616633
Salvia nemorosa	LOTUS Database	35616633
Salvia officinalis	LOTUS Database	35616633
Salvia pachystachya	LOTUS Database	35616633
Salvia palaestina	LOTUS Database	35616633
Salvia pisidica	LOTUS Database	35616633
Salvia reptans	LOTUS Database	35616633
Salvia tomentosa	LOTUS Database	35616633
Salvia virgata	LOTUS Database	35616633
Salvia wiedemannii	LOTUS Database	35616633

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

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Vinylogous acid
Secondary alcohol
Ketone
Cyclic ketone
Enol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	3.01	ALOGPS
logP	3.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.13 m³·mol⁻¹	ChemAxon
Polarizability	37.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99965

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Taxoquinone (NP0139616)

MOL for NP0139616 (Taxoquinone)

3D MOL for NP0139616 (Taxoquinone)

3D SDF for NP0139616 (Taxoquinone)

3D-SDF for NP0139616 (Taxoquinone)

PDB for NP0139616 (Taxoquinone)

3D PDB for NP0139616 (Taxoquinone)

SMILES for NP0139616 (Taxoquinone)

INCHI for NP0139616 (Taxoquinone)

Structure for NP0139616 (Taxoquinone)

3D Structure for NP0139616 (Taxoquinone)