NP-MRD: Showing NP-Card for 10-Deacetyl-10-oxo-7-epi-taxol (NP0075967)

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Record Information

Version

2.0

Created at

2022-04-28 21:09:52 UTC

Updated at

2022-04-28 21:09:52 UTC

NP-MRD ID

NP0075967

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-Deacetyl-10-oxo-7-epi-taxol

Description

Taxane Ia 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. 10-Deacetyl-10-oxo-7-epi-taxol is found in Taxus brevifolia , Taxus canadensis and Taxus chinensis. Based on a literature review very few articles have been published on Taxane Ia.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223092D          

 59 65  0  0  1  0            999 V2000
    8.1415    1.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740    1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    1.0545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4223    0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870    1.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9009    0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6160    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173    1.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298    0.6103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0449    1.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7588    0.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4739    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3336    3.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
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  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
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 15 20  1  0  0  0  0
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 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 10 27  1  1  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
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    0.3068    4.0060   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    3.4959   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    4.6452   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374    3.8293    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8442    3.9900    1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 56 46  1  0
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 56100  1  6
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 58101  1  0
 58102  1  0
 58103  1  0
 59104  1  0
 59105  1  0
 59106  1  0
M  END


  Mrv1652304282223092D          

 59 65  0  0  1  0            999 V2000
    8.1415    1.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740    1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    1.0545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4223    0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870    1.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9009    0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6160    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173    1.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298    0.6103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0449    1.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7588    0.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4739    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751    1.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1877    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9028    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6166    0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154   -0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9003   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0462    1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3324    2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3336    3.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7613    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3285   -0.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    1.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2197    1.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3151    2.6787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9886    3.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    3.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    3.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    3.1710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8957    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    2.0244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4624    1.5320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9701    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744    0.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822   -0.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485    3.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696    0.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110   -0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853   -2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439   -1.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    0.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8528    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 10 27  1  1  0  0  0
  4 28  1  0  0  0  0
 28 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
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 29 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 35 45  1  1  0  0  0
 30 46  1  6  0  0  0
 28 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
  4 56  1  6  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  1 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075967

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C(C(=O)C1=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H47NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33,35-36,38,48,50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31+,33-,35+,36-,38-,43+,44-,45+/m0/s1

> <INCHI_KEY>
CJCYABFPESVRKC-VIMPDCIZSA-N

> <FORMULA>
C45H47NO13

> <MOLECULAR_WEIGHT>
809.865

> <EXACT_MASS>
809.304740577

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
81.74992215940551

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9R,10S,15S)-4-(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
4.169458436999999

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.24438646427522

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.944351579122243

> <JCHEM_PKA_STRONGEST_BASIC>
-1.176777915434116

> <JCHEM_POLAR_SURFACE_AREA>
212.05999999999995

> <JCHEM_REFRACTIVITY>
208.60160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,7R,9R,10S,15S)-4-(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      15.197   3.512   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.803   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.018   3.227   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.400   1.968   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.855   1.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.282   1.915   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.615   1.143   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.950   1.911   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.952   3.451   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      19.282   1.139   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.617   1.907   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      21.950   1.135   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      23.285   1.903   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.287   3.443   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      24.617   1.131   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.952   1.899   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.284   1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.282  -0.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.947  -1.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.615  -0.409   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.620   3.447   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.287   4.219   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.289   5.759   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.624   6.527   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.957   5.755   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.954   4.215   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      19.280  -0.401   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.786   2.247   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.744   3.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.922   5.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.179   5.948   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.827   7.447   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.758   5.652   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.540   6.979   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.686   5.919   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.272   5.308   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.094   3.779   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.330   2.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.411   1.624   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.175   2.543   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.286   1.652   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.718   0.221   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.673  -0.987   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.194  -0.003   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.864   7.449   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.917   6.540   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.023   0.909   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.801  -0.420   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.341  -0.412   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.038  -1.758   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.815  -3.087   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.053  -4.425   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.513  -4.434   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.735  -3.104   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.498  -1.766   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      11.901   0.511   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.070   4.441   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.494   3.446   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.525   4.292   0.000  0.00  0.00           C+0
CONECT    1    2    6   59                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   28   56                                             
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   27                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   11   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   10                                                            
CONECT   28    4   29   47                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   35   46                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    2   34                                                  
CONECT   34   33                                                            
CONECT   35   30   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   29   39   41                                             
CONECT   39   38   40                                                       
CONECT   40   39   37                                                       
CONECT   41   38   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   35                                                            
CONECT   46   30                                                            
CONECT   47   28   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56    4                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    1                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₄₇NO₁₃

Average Mass

809.8650 Da

Monoisotopic Mass

809.30474 Da

IUPAC Name

(1S,2S,3R,4S,7R,9R,10S,15S)-4-(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C(C(=O)C1=O)C2(C)C

InChI Identifier

InChI=1S/C45H47NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33,35-36,38,48,50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31+,33-,35+,36-,38-,43+,44-,45+/m0/s1

InChI Key

CJCYABFPESVRKC-VIMPDCIZSA-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 brevifolia	Plant	KNApSAcK
Taxus canadensis	LOTUS Database	35616633
Taxus chinensis	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
N-benzylbenzamide
Beta amino acid or derivatives
Benzoate ester
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzamide
Benzoyl
Fatty acid ester
Fatty acyl
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Oxetane
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	3.02	ALOGPS
logP	4.17	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	208.6 m³·mol⁻¹	ChemAxon
Polarizability	81.75 Å³	ChemAxon
Number of Rings	7	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

160395

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

184475

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 10-Deacetyl-10-oxo-7-epi-taxol (NP0075967)

MOL for NP0075967 (10-Deacetyl-10-oxo-7-epi-taxol)

3D MOL for NP0075967 (10-Deacetyl-10-oxo-7-epi-taxol)

3D SDF for NP0075967 (10-Deacetyl-10-oxo-7-epi-taxol)

3D-SDF for NP0075967 (10-Deacetyl-10-oxo-7-epi-taxol)

PDB for NP0075967 (10-Deacetyl-10-oxo-7-epi-taxol)

3D PDB for NP0075967 (10-Deacetyl-10-oxo-7-epi-taxol)

SMILES for NP0075967 (10-Deacetyl-10-oxo-7-epi-taxol)

INCHI for NP0075967 (10-Deacetyl-10-oxo-7-epi-taxol)

Structure for NP0075967 (10-Deacetyl-10-oxo-7-epi-taxol)

3D Structure for NP0075967 (10-Deacetyl-10-oxo-7-epi-taxol)