NP-MRD: Showing NP-Card for 7beta-Acetoxytaxuspine C (NP0138197)

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Record Information

Version

2.0

Created at

2022-05-31 17:15:28 UTC

Updated at

2022-05-31 17:15:28 UTC

NP-MRD ID

NP0138197

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7beta-Acetoxytaxuspine C

Description

7Beta-Acetoxytaxuspine C 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. 7Beta-Acetoxytaxuspine C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500382D          

 48 52  0  0  0  0            999 V2000
    1.8516   -1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9491    1.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004241500382D          

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    1.4773    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -0.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    1.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    2.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    2.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    3.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193    0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -1.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4731   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137   -0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536   -1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -1.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -2.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763   -2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -2.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -3.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -1.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -3.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -3.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492    0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    1.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    1.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837    1.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3309    2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6453    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1407    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8171    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9981    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027    1.2785    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
  2 34  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 15 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 39  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(=O)CC2C(OC(C)=O)C34C(=C)C(CC(OC(C)=O)C3(C)C(OC(C)=O)C(OC(C)=O)C14C2(C)C)OC(=O)C=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O11/c1-19-27(42)17-26-31(45-22(4)39)37-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)35(37,9)32(46-23(5)40)33(47-24(6)41)36(19,37)34(26,7)8/h10-16,19,26,28-29,31-33H,2,17-18H2,1,3-9H3

> <INCHI_KEY>
UJXWMCIQXDTSTA-UHFFFAOYSA-N

> <FORMULA>
C37H44O11

> <MOLECULAR_WEIGHT>
664.748

> <EXACT_MASS>
664.288362237

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.4966486217408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5,10-tetrakis(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.509677745333332

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.967781673222795

> <JCHEM_PKA_STRONGEST_BASIC>
-6.236649830876796

> <JCHEM_POLAR_SURFACE_AREA>
148.57000000000002

> <JCHEM_REFRACTIVITY>
169.5104

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5,10-tetrakis(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.456  -2.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.915  -1.029   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.758   0.139   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.254  -0.195   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.297   1.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.883   1.873   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.460   1.775   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.372   3.016   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.753   4.426   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.222   4.596   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.665   5.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.058   0.212   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.900   1.599   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.962   3.138   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.419   1.831   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.303   0.575   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.654  -0.835   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.551  -2.087   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.083  -1.936   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.719  -0.533   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.980  -3.188   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.117  -0.995   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.008  -2.251   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.448  -2.410   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.205  -3.751   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.422  -5.077   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.882  -5.062   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.179  -6.418   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.926  -2.255   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.909  -3.411   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.402  -4.870   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.385  -6.027   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.045  -6.270   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.567  -0.720   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.132   0.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.905  -0.450   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.604   0.672   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.023   3.248   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.551   3.433   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.476   2.201   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.155   4.849   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.684   5.035   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.609   3.803   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.138   3.988   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.063   2.757   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.459   1.340   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.930   1.155   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.005   2.387   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   22   34                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   38                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   12   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29    2   12   35                                             
CONECT   35   34    6   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   15   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
7b-Acetoxytaxuspine C	Generator
7Β-acetoxytaxuspine C	Generator
2,3,5,10-Tetrakis(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₇H₄₄O₁₁

Average Mass

664.7480 Da

Monoisotopic Mass

664.28836 Da

IUPAC Name

2,3,5,10-tetrakis(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate

Traditional Name

2,3,5,10-tetrakis(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate

CAS Registry Number

256347-91-8

SMILES

CC1C(=O)CC2C(OC(C)=O)C34C(=C)C(CC(OC(C)=O)C3(C)C(OC(C)=O)C(OC(C)=O)C14C2(C)C)OC(=O)C=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C37H44O11/c1-19-27(42)17-26-31(45-22(4)39)37-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)35(37,9)32(46-23(5)40)33(47-24(6)41)36(19,37)34(26,7)8/h10-16,19,26,28-29,31-33H,2,17-18H2,1,3-9H3

InChI Key

UJXWMCIQXDTSTA-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

Not Available

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

3,11-cyclotaxane diterpenoid
Pentacarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Styrene
Fatty acid ester
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	2.89	ALOGPS
logP	3.51	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	17.97	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	148.57 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	169.51 m³·mol⁻¹	ChemAxon
Polarizability	68.5 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

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

85098308

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 7beta-Acetoxytaxuspine C (NP0138197)

MOL for NP0138197 (7beta-Acetoxytaxuspine C)

3D MOL for NP0138197 (7beta-Acetoxytaxuspine C)

3D SDF for NP0138197 (7beta-Acetoxytaxuspine C)

3D-SDF for NP0138197 (7beta-Acetoxytaxuspine C)

PDB for NP0138197 (7beta-Acetoxytaxuspine C)

3D PDB for NP0138197 (7beta-Acetoxytaxuspine C)

SMILES for NP0138197 (7beta-Acetoxytaxuspine C)

INCHI for NP0138197 (7beta-Acetoxytaxuspine C)

Structure for NP0138197 (7beta-Acetoxytaxuspine C)

3D Structure for NP0138197 (7beta-Acetoxytaxuspine C)