NP-MRD: Showing NP-Card for (1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15r)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate (NP0276366)

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Record Information

Version

2.0

Created at

2022-09-09 00:27:24 UTC

Updated at

2022-09-09 00:27:24 UTC

NP-MRD ID

NP0276366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15r)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate

Description

Taxuspine L belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. (1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15r)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate is found in Taxus cuspidata. Based on a literature review very few articles have been published on Taxuspine L.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092202272D          

 57 61  0  0  1  0            999 V2000
    4.4289    1.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    0.5685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9059    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882    1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166    0.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4413    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2761    1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7877    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109    3.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1156    2.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6040    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -0.7392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3876   -1.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111   -2.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716   -2.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.4067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6546   -1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -2.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -1.0889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8810   -1.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -2.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -3.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -2.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.1110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2483   -2.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588   -4.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -3.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -0.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6818    0.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.5376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0694   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    0.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8736    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.1436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9866   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -1.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -2.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -2.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    0.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6059    1.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    3.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7071    0.4135    0.0000 C   0  0  2  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  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 45 52  1  0  0  0  0
 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 52 57  1  0  0  0  0
 57  2  1  6  0  0  0
 21 57  1  0  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
    1.8542    1.8779   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.6753   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -0.3422   -0.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4822   -0.0844   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    0.2991   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    0.4160   -1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898    0.5650    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9807    0.9311   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2554    1.2060    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4571    1.1099    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120    1.3906    1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7624    1.7673    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5711    1.8651   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3304    1.5853   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -1.7392   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4887   -4.0505    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -5.4954    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -3.5880    2.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -0.9463   -0.2758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6217   -1.4355   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8748    2.1015    1.7873 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0028    3.4232    3.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8239    3.9055   -4.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    3.9660   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    2.7466   -4.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 79  1  1
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 30 81  1  0
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 19 71  1  0
 19 72  1  0
 19 73  1  0
M  END


  Mrv1652309092202272D          

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    2.7588   -4.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -3.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6818    0.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8736    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9866   -0.9354    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
  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 45 52  1  0  0  0  0
 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 52 57  1  0  0  0  0
 57  2  1  6  0  0  0
 21 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@@]12[C@H](C[C@H](OC(=O)\C=C\C3=CC=CC=C3)C(=C)[C@H]1[C@H](OC(C)=O)[C@@H]1CC(OC(C)=O)[C@@]3(C)OC[C@]1(C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H50O16/c1-21-30(57-33(48)16-15-28-13-11-10-12-14-28)18-32(53-24(4)44)40(20-50-22(2)42)34(21)35(54-25(5)45)29-17-31(52-23(3)43)39(9)41(49,38(29,8)19-51-39)37(56-27(7)47)36(40)55-26(6)46/h10-16,29-32,34-37,49H,1,17-20H2,2-9H3/b16-15+/t29-,30-,31?,32-,34-,35+,36-,37-,38-,39+,40+,41-/m0/s1

> <INCHI_KEY>
YEBGGMLBPBFLRT-MYWFVLACSA-N

> <FORMULA>
C41H50O16

> <MOLECULAR_WEIGHT>
798.835

> <EXACT_MASS>
798.30988553

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
80.31606443987735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15R)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-8-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
1.430513683999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.254309839100532

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9997648763774274

> <JCHEM_POLAR_SURFACE_AREA>
213.55999999999997

> <JCHEM_REFRACTIVITY>
193.50310000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15R)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-8-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       8.267   3.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.162   1.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.572   1.061   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.024   1.833   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.671   1.907   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.658   0.627   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.890   2.971   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.449   2.743   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.404   3.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.835   5.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.790   6.591   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.314   6.368   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.882   4.937   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.928   3.728   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.739  -0.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.496  -1.380   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.057  -2.276   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.349  -3.424   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.901  -3.742   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.080  -4.935   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.087  -0.759   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.822  -2.475   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.603  -4.305   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.417  -5.922   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.968  -6.444   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.923  -6.860   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.251  -2.033   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.245  -3.636   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.617  -5.380   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.252  -7.082   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.009  -5.305   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.707  -2.074   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.197  -4.167   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.268  -6.246   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.150  -7.929   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.840  -7.252   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.550  -0.649   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.006   0.285   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.730  -1.004   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.129  -0.906   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.720   0.148   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.609   1.393   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.092   0.866   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.497   2.455   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.077   0.268   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.708  -1.746   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.283  -2.340   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.819  -3.336   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.693  -4.115   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.226  -5.651   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.289  -3.928   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.471   1.445   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.864   3.033   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.775   4.425   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.758   6.039   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.405   4.533   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.920   0.772   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    3   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   27   57                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   21   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   39   43                                             
CONECT   38   37                                                            
CONECT   39   37   40   41   47                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   37   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   39   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   45   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   52    2   21                                                  
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₀O₁₆

Average Mass

798.8350 Da

Monoisotopic Mass

798.30989 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@]12[C@H](C[C@H](OC(=O)\C=C\C3=CC=CC=C3)C(=C)[C@H]1[C@H](OC(C)=O)[C@@H]1CC(OC(C)=O)[C@@]3(C)OC[C@]1(C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C41H50O16/c1-21-30(57-33(48)16-15-28-13-11-10-12-14-28)18-32(53-24(4)44)40(20-50-22(2)42)34(21)35(54-25(5)45)29-17-31(52-23(3)43)39(9)41(49,38(29,8)19-51-39)37(56-27(7)47)36(40)55-26(6)46/h10-16,29-32,34-37,49H,1,17-20H2,2-9H3/b16-15+/t29-,30-,31?,32-,34-,35+,36-,37-,38-,39+,40+,41-/m0/s1

InChI Key

YEBGGMLBPBFLRT-MYWFVLACSA-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 cuspidata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Styrene
Oxepane
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036645

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

101341265

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15r)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate (NP0276366)

MOL for NP0276366 ((1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15r)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0276366 ((1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15r)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0276366 ((1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15r)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0276366 ((1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15r)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0276366 ((1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15r)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0276366 ((1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15r)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0276366 ((1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15r)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0276366 ((1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15r)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0276366 ((1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15r)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0276366 ((1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15r)-3,4,6,11,14-pentakis(acetyloxy)-5-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)