NP-MRD: Showing NP-Card for (1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-5-[2-(acetyloxy)ethyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate (NP0176730)

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Record Information

Version

2.0

Created at

2022-09-03 14:26:56 UTC

Updated at

2022-09-03 14:26:56 UTC

NP-MRD ID

NP0176730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

CHEMBL329348 belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-5-[2-(acetyloxy)ethyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate is found in Taxus wallichiana. Based on a literature review very few articles have been published on CHEMBL329348.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032216262D          

 55 59  0  0  1  0            999 V2000
    4.3916    1.7867    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
    5.8362    1.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829    0.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174    1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6294    2.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2672    3.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7279    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5510    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9132    3.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    2.5578    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
  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
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 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
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 21 55  1  0  0  0  0
M  END

     RDKit          3D

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    2.3578   -3.5834    3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -0.4963    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 27  2  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
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 21 16  1  0
 16 15  1  0
 15  3  1  0
  3  4  1  0
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  8  9  1  0
  9 10  2  0
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 11 12  2  0
 12 13  1  0
 13 14  2  0
  3  2  1  0
  2  1  2  3
  2 55  1  0
 55 50  1  0
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 50 46  1  0
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 48 40  1  0
 40 41  1  6
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 38 39  1  6
 38 33  1  0
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 33 28  1  0
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 29 30  1  0
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 16 17  1  0
 17 18  1  0
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 55 21  1  0
 44 46  1  0
 28 21  1  0
 14  9  1  0
 38 40  1  0
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 26 78  1  0
 23 74  1  0
 23 75  1  0
 22 72  1  0
 22 73  1  0
 16 68  1  6
 15 66  1  0
 15 67  1  0
  3 58  1  1
  7 59  1  0
  8 60  1  0
 10 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 14 65  1  0
  1 56  1  0
  1 57  1  0
 55103  1  6
 50 99  1  1
 53100  1  0
 53101  1  0
 53102  1  0
 46 96  1  1
 47 97  1  0
 47 98  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 43 91  1  0
 43 92  1  0
 45 93  1  0
 45 94  1  0
 45 95  1  0
 39 87  1  0
 33 83  1  6
 36 84  1  0
 36 85  1  0
 36 86  1  0
 28 79  1  1
 31 80  1  0
 31 81  1  0
 31 82  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
M  END


  Mrv1652309032216262D          

 55 59  0  0  1  0            999 V2000
    4.3916    1.7867    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
    5.8362    1.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829    0.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174    1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6294    2.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2672    3.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7279    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5510    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9132    3.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    2.5578    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
    4.8374   -1.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167   -2.5272    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
    4.1997   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -0.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -2.4558    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
    3.8472   -2.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422   -3.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -2.9320    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
    2.0954   -2.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -3.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -3.9388    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
    2.6792    0.1499    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
    0.0644   -0.6372    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
    1.8769    1.3165    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
    0.4775   -1.7366    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
    2.5910    1.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    3.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  2  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 50 55  1  0  0  0  0
 55  2  1  6  0  0  0
 21 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC[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(=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/C40H48O15/c1-21-29(55-32(47)15-14-27-12-10-9-11-13-27)19-31(51-23(3)42)39(16-17-49-22(2)41)33(21)34(52-24(4)43)28-18-30(46)38(8)40(48,37(28,7)20-50-38)36(54-26(6)45)35(39)53-25(5)44/h9-15,28-29,31,33-36,48H,1,16-20H2,2-8H3/b15-14+/t28-,29-,31-,33-,34+,35-,36-,37-,38+,39+,40-/m0/s1

> <INCHI_KEY>
AECANJMDROLQQG-OOIPFWLNSA-N

> <FORMULA>
C40H48O15

> <MOLECULAR_WEIGHT>
768.809

> <EXACT_MASS>
768.299320846

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
77.27618408042287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.8415771843333315

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.252774250460057

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.150048643620222

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0452906479816955

> <JCHEM_POLAR_SURFACE_AREA>
204.32999999999998

> <JCHEM_REFRACTIVITY>
188.2843000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-5-[2-(acetyloxy)ethyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-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                                 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       8.198   3.335   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      10.894   2.136   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.496   2.581   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.781   1.654   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.659   3.713   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.248   3.603   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.108   4.881   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.432   6.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.292   7.542   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.828   7.436   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.505   6.052   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.645   4.775   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       9.030  -3.181   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.901  -3.280   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.197  -2.164   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.791  -4.718   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       7.839  -2.291   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.671  -2.321   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.249  -1.776   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.832  -2.945   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.520  -2.730   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.116  -4.584   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.251  -2.033   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.181  -3.763   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.767  -5.419   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.545  -6.818   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.164  -5.473   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.707  -2.074   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.911  -3.975   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.809  -5.954   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.991  -7.559   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.931  -7.352   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.550  -0.649   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.001   0.280   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.730  -1.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.120  -1.189   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.720   0.148   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.609   1.393   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.092   0.866   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.504   2.457   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.077   0.268   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.708  -1.746   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.283  -2.340   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.891  -3.242   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.471   1.445   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.837   3.028   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.779   4.445   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.795   6.042   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.408   4.574   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.920   0.772   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
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   28   55                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   40   44                                             
CONECT   39   38                                                            
CONECT   40   38   41   42   48                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   38   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   40   49                                                  
CONECT   49   48                                                            
CONECT   50   46   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   50    2   21                                                  
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈O₁₅

Average Mass

768.8090 Da

Monoisotopic Mass

768.29932 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OCC[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(=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/C40H48O15/c1-21-29(55-32(47)15-14-27-12-10-9-11-13-27)19-31(51-23(3)42)39(16-17-49-22(2)41)33(21)34(52-24(4)43)28-18-30(46)38(8)40(48,37(28,7)20-50-38)36(54-26(6)45)35(39)53-25(5)44/h9-15,28-29,31,33-36,48H,1,16-20H2,2-8H3/b15-14+/t28-,29-,31-,33-,34+,35-,36-,37-,38+,39+,40-/m0/s1

InChI Key

AECANJMDROLQQG-OOIPFWLNSA-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 wallichiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Styrene
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Ketone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
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	1.84	ChemAxon
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	204.33 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	188.28 m³·mol⁻¹	ChemAxon
Polarizability	77.28 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

23182875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44327230

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,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-5-[2-(acetyloxy)ethyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate (NP0176730)

MOL for NP0176730 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-5-[2-(acetyloxy)ethyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0176730 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-5-[2-(acetyloxy)ethyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0176730 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-5-[2-(acetyloxy)ethyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0176730 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-5-[2-(acetyloxy)ethyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0176730 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-5-[2-(acetyloxy)ethyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0176730 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-5-[2-(acetyloxy)ethyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0176730 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-5-[2-(acetyloxy)ethyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0176730 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-5-[2-(acetyloxy)ethyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0176730 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-5-[2-(acetyloxy)ethyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0176730 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-5-[2-(acetyloxy)ethyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (2e)-3-phenylprop-2-enoate)