NP-MRD: Showing NP-Card for (1r,2r,3r,5s,8r,9r,10r,13s)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2e)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate (NP0199136)

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Record Information

Version

2.0

Created at

2022-09-04 17:42:57 UTC

Updated at

2022-09-04 17:42:58 UTC

NP-MRD ID

NP0199136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,5s,8r,9r,10r,13s)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2e)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate

Description

CHEMBL450811 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,5s,8r,9r,10r,13s)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2e)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate is found in Taxus cuspidata. Based on a literature review very few articles have been published on CHEMBL450811.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219422D          

 54 58  0  0  1  0            999 V2000
    4.8045    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    1.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3634    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667    2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111    2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349    3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    4.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    4.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382    3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143    3.1099    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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  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
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 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
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 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 38  1  0  0  0  0
 27 39  1  0  0  0  0
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 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

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   -0.0364   -1.7743   -4.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    0.4935   -5.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    0.0379   -3.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    1.6978   -3.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 24  2  0
 22 21  1  0
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 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
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 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 47  1  0
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 49 50  1  0
 49 51  2  0
 47 17  1  0
 17 18  1  6
 17 16  1  0
 16 15  1  0
 15  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  3  2  1  0
  2  1  2  3
  2 19  1  0
 41 52  1  0
 52 53  1  0
 52 54  1  0
 19 20  1  0
 52 25  1  0
 38 33  1  0
 19 17  1  0
 14  9  1  0
 23 74  1  0
 23 75  1  0
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 27 80  1  6
 31 81  1  0
 32 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 37 86  1  0
 38 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 42 91  1  1
 45 92  1  0
 45 93  1  0
 45 94  1  0
 47 95  1  6
 50 96  1  0
 50 97  1  0
 50 98  1  0
 18 69  1  0
 18 70  1  0
 18 71  1  0
 16 67  1  0
 16 68  1  0
 15 65  1  0
 15 66  1  0
  3 57  1  6
  7 58  1  0
  8 59  1  0
 10 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
  1 55  1  0
  1 56  1  0
 19 72  1  1
 53 99  1  0
 53100  1  0
 53101  1  0
 54102  1  0
 54103  1  0
 54104  1  0
M  END


  Mrv1652309042219422D          

 54 58  0  0  1  0            999 V2000
    4.8045    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    1.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3634    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667    2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111    2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349    3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    4.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    4.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382    3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143    3.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    0.1410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7373   -0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    0.9512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6109    1.4262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7929    2.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    3.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    1.3088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8928    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    0.8606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4927    1.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668    0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455    0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.6424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9587   -1.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -2.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   -0.5374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4116   -1.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365   -1.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442   -0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6539   -1.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    0.6930    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  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  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19  2  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 41 52  1  0  0  0  0
 25 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1[C@@H]2C[C@H](OC(=O)\C=C\C3=CC=CC=C3)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](OC(=O)\C=C\C4=CC=CC=C4)C(=C)[C@@H]13)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H50O10/c1-26-34(53-36(48)21-19-31-15-11-9-12-16-31)23-24-44(8)39(26)40(50-28(3)45)33-25-35(54-37(49)22-20-32-17-13-10-14-18-32)27(2)38(43(33,6)7)41(51-29(4)46)42(44)52-30(5)47/h9-22,33-35,39-42H,1,23-25H2,2-8H3/b21-19+,22-20+/t33-,34-,35-,39-,40+,41+,42-,44+/m0/s1

> <INCHI_KEY>
NEONKXWOPFGSRC-JKLVBJNOSA-N

> <FORMULA>
C44H50O10

> <MOLECULAR_WEIGHT>
738.874

> <EXACT_MASS>
738.34039781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
80.76930623627223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2E)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
7.324065559000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.228842915647905

> <JCHEM_POLAR_SURFACE_AREA>
131.50000000000003

> <JCHEM_REFRACTIVITY>
202.01730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2E)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.968   4.296   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.259   2.783   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.714   2.279   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.878   3.286   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.333   2.782   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.624   1.269   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.498   3.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.207   5.302   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.372   6.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.081   7.822   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.246   8.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.701   8.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.991   6.813   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.827   5.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.004   0.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.840  -0.241   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.385   0.263   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.843  -1.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.094   1.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.740   2.662   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.080   4.164   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.949   5.210   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.478   4.753   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.289   6.712   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.125   2.443   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.533   2.727   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.422   1.606   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.920   1.945   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.125   0.813   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.333  -0.657   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.627   1.151   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.671   0.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.174   0.358   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.218  -0.774   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.720  -0.435   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.178   1.035   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.134   2.167   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.632   1.828   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.945   0.118   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.896  -1.009   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.505  -0.309   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.870  -1.199   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.523  -2.699   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.648  -3.750   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.122  -3.301   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.301  -5.251   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.456  -1.003   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.235  -2.332   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.775  -2.321   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.536  -0.982   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.554  -3.650   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.937   1.040   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.200   0.159   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.456   1.294   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
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                                                       
CONECT   17   16   18   19   47                                             
CONECT   18   17                                                            
CONECT   19   17    2   20                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   52                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   27   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   52                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   17   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   41   25   53   54                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₀O₁₀

Average Mass

738.8740 Da

Monoisotopic Mass

738.34040 Da

IUPAC Name

(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2E)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2E)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1[C@@H]2C[C@H](OC(=O)\C=C\C3=CC=CC=C3)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](OC(=O)\C=C\C4=CC=CC=C4)C(=C)[C@@H]13)C2(C)C

InChI Identifier

InChI=1S/C44H50O10/c1-26-34(53-36(48)21-19-31-15-11-9-12-16-31)23-24-44(8)39(26)40(50-28(3)45)33-25-35(54-37(49)22-20-32-17-13-10-14-18-32)27(2)38(43(33,6)7)41(51-29(4)46)42(44)52-30(5)47/h9-22,33-35,39-42H,1,23-25H2,2-8H3/b21-19+,22-20+/t33-,34-,35-,39-,40+,41+,42-,44+/m0/s1

InChI Key

NEONKXWOPFGSRC-JKLVBJNOSA-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 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
Pentacarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen 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	7.32	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	131.5 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	202.02 m³·mol⁻¹	ChemAxon
Polarizability	80.77 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

23338868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566209

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,3r,5s,8r,9r,10r,13s)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2e)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate (NP0199136)

MOL for NP0199136 ((1r,2r,3r,5s,8r,9r,10r,13s)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2e)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0199136 ((1r,2r,3r,5s,8r,9r,10r,13s)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2e)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0199136 ((1r,2r,3r,5s,8r,9r,10r,13s)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2e)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0199136 ((1r,2r,3r,5s,8r,9r,10r,13s)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2e)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0199136 ((1r,2r,3r,5s,8r,9r,10r,13s)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2e)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0199136 ((1r,2r,3r,5s,8r,9r,10r,13s)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2e)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0199136 ((1r,2r,3r,5s,8r,9r,10r,13s)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2e)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0199136 ((1r,2r,3r,5s,8r,9r,10r,13s)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2e)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0199136 ((1r,2r,3r,5s,8r,9r,10r,13s)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2e)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0199136 ((1r,2r,3r,5s,8r,9r,10r,13s)-2,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-{[(2e)-3-phenylprop-2-enoyl]oxy}tricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)