NP-MRD: Showing NP-Card for 19-Hydroxybaccatin III (NP0077430)

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Record Information

Version

2.0

Created at

2022-04-28 22:35:15 UTC

Updated at

2022-04-28 22:35:15 UTC

NP-MRD ID

NP0077430

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-Hydroxybaccatin III

Description

19-Hydroxybaccatin III belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. 19-Hydroxybaccatin III is found in Taxus baccata , Taxus brevifolia , Taxus canadensis, Taxus cuspidata , Taxus sumatrana , Taxus wallichiana and Taxus yunnanensis. 19-Hydroxybaccatin III was first documented in 1989 (PMID: 2564892). Based on a literature review very few articles have been published on 19-Hydroxybaccatin III (PMID: 7728941).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200352D          

 43 47  0  0  1  0            999 V2000
    1.3553   -1.5360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8068   -2.1929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5872   -3.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -4.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -3.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7065   -2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304292200352D          

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    4.0781   -3.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -3.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5140   -3.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -2.3628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0483   -1.8683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4462   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -1.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -1.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -3.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -4.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -0.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    2.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    1.3218    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  1  0  0  0
  9 16  1  6  0  0  0
  8 17  1  0  0  0  0
  6 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  1  0  0  0
  3 33  1  1  0  0  0
 33 34  1  0  0  0  0
  1 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 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
 38 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077430

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(CO)C1=O)OC(C)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

> <INCHI_KEY>
SYDMVWLQJZBPIU-VHLOTGQHSA-N

> <FORMULA>
C31H38O12

> <MOLECULAR_WEIGHT>
602.633

> <EXACT_MASS>
602.236326664

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.86246221242593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-bis(acetyloxy)-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.23804220866666878

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.260099281095854

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.585300565505877

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8635317089345174

> <JCHEM_POLAR_SURFACE_AREA>
186.11999999999998

> <JCHEM_REFRACTIVITY>
147.12329999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-bis(acetyloxy)-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-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       2.530  -2.867   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.506  -4.093   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.689  -5.623   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.963  -6.577   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.614  -8.077   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.533  -6.281   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.562  -5.018   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.919  -4.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.965  -2.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.566  -1.831   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.135  -2.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.741  -3.865   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.217  -4.085   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.805  -5.087   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.637  -1.128   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.293  -1.781   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.261  -4.892   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.320  -7.605   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.860  -7.585   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.647  -8.909   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.612  -6.241   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.456  -6.546   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.959  -5.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.142  -4.411   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.090  -3.487   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.833  -2.255   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.066  -3.178   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.042  -2.277   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.469  -0.847   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.055  -0.628   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.421   0.364   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.639  -8.075   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.689  -7.163   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.315  -8.569   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.759  -1.534   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.528  -0.200   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.068  -0.199   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.756   1.133   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.216   1.132   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.555   2.465   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.214   3.799   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.754   3.800   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.525   2.467   0.000  0.00  0.00           C+0
CONECT    1    2   11   35                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   22   33                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   18                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10    1   12   15                                             
CONECT   12   11    7   13   14                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11                                                            
CONECT   16    9                                                            
CONECT   17    8                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    3   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24    2   26   28                                             
CONECT   26   25   27                                                       
CONECT   27   26   24                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   22                                                            
CONECT   33    3   34                                                       
CONECT   34   33                                                            
CONECT   35    1   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
19-Hydroxy-baccatin III	MeSH

Chemical Formula

C₃₁H₃₈O₁₂

Average Mass

602.6330 Da

Monoisotopic Mass

602.23633 Da

IUPAC Name

(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-bis(acetyloxy)-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

Traditional Name

(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-bis(acetyloxy)-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(CO)C1=O)OC(C)=O)C2(C)C

InChI Identifier

InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

InChI Key

SYDMVWLQJZBPIU-VHLOTGQHSA-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
Taxus baccata	Plant	KNApSAcK
Taxus brevifolia	Plant	KNApSAcK
Taxus canadensis	Plant	KNApSAcK
Taxus cuspidata	Plant	KNApSAcK
Taxus sumatrana	Plant	KNApSAcK
Taxus wallichiana	Plant	KNApSAcK
Taxus wallichiana var. yunnanensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Oxetane
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.62	ALOGPS
logP	-0.24	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.12 m³·mol⁻¹	ChemAxon
Polarizability	59.86 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

C00040776

Chemspider ID

4476770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318151

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kitagawa I, Mahmud T, Kobayashi M, Roemantyo, Shibuya H: Taxol and its related taxoids from the needles of Taxus sumatrana. Chem Pharm Bull (Tokyo). 1995 Feb;43(2):365-7. doi: 10.1248/cpb.43.365. [PubMed:7728941 ]
McKay DB: Structure-activity study on the actions of taxol and related taxanes on primary cultures of adrenal medullary cells. J Pharmacol Exp Ther. 1989 Mar;248(3):1302-7. [PubMed:2564892 ]

Showing NP-Card for 19-Hydroxybaccatin III (NP0077430)

MOL for NP0077430 (19-Hydroxybaccatin III)

3D MOL for NP0077430 (19-Hydroxybaccatin III)

3D SDF for NP0077430 (19-Hydroxybaccatin III)

3D-SDF for NP0077430 (19-Hydroxybaccatin III)

PDB for NP0077430 (19-Hydroxybaccatin III)

3D PDB for NP0077430 (19-Hydroxybaccatin III)

SMILES for NP0077430 (19-Hydroxybaccatin III)

INCHI for NP0077430 (19-Hydroxybaccatin III)

Structure for NP0077430 (19-Hydroxybaccatin III)

3D Structure for NP0077430 (19-Hydroxybaccatin III)