NP-MRD: Showing NP-Card for [(1r,2r,3r,4s,5s,7s,8s,9r,10r,13s)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate (NP0180125)

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Record Information

Version

1.0

Created at

2022-09-03 18:26:39 UTC

Updated at

2022-09-03 18:26:39 UTC

NP-MRD ID

NP0180125

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2r,3r,4s,5s,7s,8s,9r,10r,13s)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate

Description

Taxumairol A 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. [(1r,2r,3r,4s,5s,7s,8s,9r,10r,13s)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate is found in Taxus mairei. It was first documented in 1996 (PMID: 8991951). Based on a literature review a significant number of articles have been published on Taxumairol A (PMID: 36057450) (PMID: 36057449) (PMID: 36057448) (PMID: 36057447).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032220262D          

 51 54  0  0  1  0            999 V2000
   -0.9180   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829   -1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -0.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -0.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1857   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -0.4916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9231   -0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999   -1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -0.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2769   -0.6842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6388   -1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -1.4035    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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  8 10  1  0  0  0  0
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 10 34  1  0  0  0  0
 34 35  1  1  0  0  0
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 41 46  1  0  0  0  0
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  7 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

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  5  6  1  0
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 29 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 41 46  1  0
 46 47  2  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 47  5  1  0
 49  7  1  0
 34 10  1  0
 22 17  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  6
  6 56  1  0
  6 57  1  0
  7 58  1  6
  8 59  1  6
  9 60  1  0
 10 61  1  1
 12 62  1  0
 13 63  1  0
 13 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  1
 28 74  1  0
 28 75  1  0
 29 76  1  1
 32 77  1  0
 32 78  1  0
 32 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  6
 39 84  1  0
 39 85  1  0
 39 86  1  0
 41 87  1  1
 44 88  1  0
 44 89  1  0
 44 90  1  0
 48 91  1  0
 48 92  1  0
 48 93  1  0
 50 94  1  0
 50 95  1  0
 50 96  1  0
 51 97  1  0
 51 98  1  0
 51 99  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
M  END


  Mrv1652309032220262D          

 51 54  0  0  1  0            999 V2000
   -0.9180   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829   -1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -0.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -0.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1857   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -0.4916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9231   -0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999   -1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -0.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2769   -0.6842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6388   -1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -2.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -3.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -2.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184   -3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935   -3.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -0.4111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6811   -0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596   -0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854   -1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.9373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7350    1.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    1.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    0.6641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0517    1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    1.3490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7305    2.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    2.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    3.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    1.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2684    2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    2.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    3.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180125

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@H]2[C@@H](O)[C@@H]3[C@](O)(COC(=O)C4=CC=CC=C4)[C@H](C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O14/c1-18-26(47-19(2)38)15-25-30(43)32-36(9,33(51-23(6)42)31(50-22(5)41)29(18)35(25,7)8)27(48-20(3)39)16-28(49-21(4)40)37(32,45)17-46-34(44)24-13-11-10-12-14-24/h10-14,25-28,30-33,43,45H,15-17H2,1-9H3/t25-,26-,27-,28-,30+,31+,32-,33-,36+,37-/m0/s1

> <INCHI_KEY>
QEHCTLITMBBFGI-YIFMMSFHSA-N

> <FORMULA>
C37H48O14

> <MOLECULAR_WEIGHT>
716.777

> <EXACT_MASS>
716.304406226

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.88665895318087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,3R,4S,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0^{3,8}]pentadec-11-en-4-yl]methyl benzoate

> <JCHEM_LOGP>
1.4352687956666652

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.642136823035727

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.71761999528469

> <JCHEM_PKA_STRONGEST_BASIC>
-3.001135587776993

> <JCHEM_POLAR_SURFACE_AREA>
198.25999999999996

> <JCHEM_REFRACTIVITY>
175.75130000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3R,4S,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0^{3,8}]pentadec-11-en-4-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.714  -3.053   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.760  -1.923   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.262  -2.263   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.304  -0.452   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.802  -0.111   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.347  -1.223   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.966  -0.918   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590  -1.132   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.920  -2.636   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.949  -0.274   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.117  -1.277   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.926  -2.253   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.871  -2.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.086  -3.944   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.840  -5.287   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.055  -6.612   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.380  -5.305   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.166  -3.980   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.705  -3.998   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.460  -5.341   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.674  -6.665   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.135  -6.647   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.570  -0.767   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.738  -1.771   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.191  -1.261   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.476   0.252   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.359  -2.265   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.855   0.746   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.687   1.750   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.972   3.263   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.425   3.773   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.710   5.286   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.593   2.769   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.234   1.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.697   2.709   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.315   2.518   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.097   3.845   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.338   5.185   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.799   5.199   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.120   6.512   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.719   2.705   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.368   4.205   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.894   4.650   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.229   3.596   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.542   6.150   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.346   1.812   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.246   1.388   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.282   2.528   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.750   0.468   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.016   1.345   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.270   0.224   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   49                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   34                                                  
CONECT   11   10   12   13   23                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   11   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   10   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47   49                                                  
CONECT   47   46    5   48                                                  
CONECT   48   47                                                            
CONECT   49   46    7   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Value	Source
5,7,9,10,13-Pentaacetoxy-20-(benzoyloxy)-2,4-dihydroxytax-11-ene	MeSH

Chemical Formula

C₃₇H₄₈O₁₄

Average Mass

716.7770 Da

Monoisotopic Mass

716.30441 Da

IUPAC Name

[(1R,2R,3R,4S,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0^{3,8}]pentadec-11-en-4-yl]methyl benzoate

Traditional Name

[(1R,2R,3R,4S,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0^{3,8}]pentadec-11-en-4-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@H]2[C@@H](O)[C@@H]3[C@](O)(COC(=O)C4=CC=CC=C4)[C@H](C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O

InChI Identifier

InChI=1S/C37H48O14/c1-18-26(47-19(2)38)15-25-30(43)32-36(9,33(51-23(6)42)31(50-22(5)41)29(18)35(25,7)8)27(48-20(3)39)16-28(49-21(4)40)37(32,45)17-46-34(44)24-13-11-10-12-14-24/h10-14,25-28,30-33,43,45H,15-17H2,1-9H3/t25-,26-,27-,28-,30+,31+,32-,33-,36+,37-/m0/s1

InChI Key

QEHCTLITMBBFGI-YIFMMSFHSA-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
Taxus mairei	LOTUS Database	35616633

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
Hexacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.44	ChemAxon
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	198.26 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	175.75 m³·mol⁻¹	ChemAxon
Polarizability	72.89 Å³	ChemAxon
Number of Rings	4	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

C00041173

Chemspider ID

4479394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321725

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Micalizzi E, Vaudano AE, Ballerini A, Talami F, Giovannini G, Turchi G, Cioclu MC, Giunta L, Meletti S: Ictal Apnea: a prospective monocentric study in patients with epilepsy. Eur J Neurol. 2022 Sep 3. doi: 10.1111/ene.15547. [PubMed:36057450 ]
Jiang S, Guo P, Heo HY, Zhang Y, Wu J, Jin Y, Laterra J, Eberhart CG, Lim M, Blakeley JO: Radiomics analysis of amide proton transfer-weighted and structural MR images for treatment response assessment in malignant gliomas. NMR Biomed. 2022 Sep 3:e4824. doi: 10.1002/nbm.4824. [PubMed:36057449 ]
Agarwal K, Saikia P, Podder I: Metabolic syndrome and Dyslipidemia in xanthelasma palpebrarum and associated risk-factors- a case-control study. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15353. [PubMed:36057448 ]
Lebel V, Argiropoulos N, Robins S, Charbonneau L, Feeley N: Family-centred care and breastfeeding self-efficacy determined how ready mothers were for their infants to be discharged from a neonatal intensive care unit. Acta Paediatr. 2022 Sep 3. doi: 10.1111/apa.16538. [PubMed:36057447 ]
Shen YC, Tai HR, Chen CY: New taxane diterpenoids from the roots of Taxus mairei. J Nat Prod. 1996 Feb;59(2):173-6. doi: 10.1021/np960046z. [PubMed:8991951 ]
LOTUS database [Link]

Showing NP-Card for [(1r,2r,3r,4s,5s,7s,8s,9r,10r,13s)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate (NP0180125)

MOL for NP0180125 ([(1r,2r,3r,4s,5s,7s,8s,9r,10r,13s)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate)

3D MOL for NP0180125 ([(1r,2r,3r,4s,5s,7s,8s,9r,10r,13s)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate)

3D SDF for NP0180125 ([(1r,2r,3r,4s,5s,7s,8s,9r,10r,13s)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate)

3D-SDF for NP0180125 ([(1r,2r,3r,4s,5s,7s,8s,9r,10r,13s)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate)

PDB for NP0180125 ([(1r,2r,3r,4s,5s,7s,8s,9r,10r,13s)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate)

3D PDB for NP0180125 ([(1r,2r,3r,4s,5s,7s,8s,9r,10r,13s)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate)

SMILES for NP0180125 ([(1r,2r,3r,4s,5s,7s,8s,9r,10r,13s)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate)

INCHI for NP0180125 ([(1r,2r,3r,4s,5s,7s,8s,9r,10r,13s)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate)

Structure for NP0180125 ([(1r,2r,3r,4s,5s,7s,8s,9r,10r,13s)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate)

3D Structure for NP0180125 ([(1r,2r,3r,4s,5s,7s,8s,9r,10r,13s)-5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate)