NP-MRD: Showing NP-Card for Taxezopidine L (NP0079339)

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Record Information

Version

2.0

Created at

2022-04-29 00:22:16 UTC

Updated at

2022-04-29 00:22:16 UTC

NP-MRD ID

NP0079339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taxezopidine L

Description

219749-76-5 Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Taxezopidine L is found in Taxus chinensis and Taxus cuspidata . Based on a literature review very few articles have been published on 219749-76-5.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202222D          

 54 58  0  0  1  0            999 V2000
   -0.4181    1.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1693    1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    2.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    0.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3251    0.1282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5521    0.9364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1430    1.6996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9762    1.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4624    1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3610    0.2023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0193   -0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    0.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8805    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    1.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9760    1.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    2.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    2.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194   -0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095   -1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   -2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859   -2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2548   -0.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    2.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    3.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405    4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    2.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    3.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803    4.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    2.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    3.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    1.3790    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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 11 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 10 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  9 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  8 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  7 50  1  1  0  0  0
  6 51  1  1  0  0  0
  6 52  1  0  0  0  0
 52 53  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  1  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    1.1197   -0.1586   -2.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.5540   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2971    1.6830    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.3232    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
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 27 21  1  0
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 37 39  1  0
 25 73  1  0
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 16 67  1  1
 15 65  1  0
 15 66  1  0
  3 57  1  6
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  8 59  1  0
 10 60  1  0
 11 61  1  0
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 14 64  1  0
  1 55  1  0
  1 56  1  0
 54100  1  1
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 40 85  1  0
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 27 76  1  1
 30 77  1  0
 30 78  1  0
 30 79  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
M  END


  Mrv1652304292202222D          

 54 58  0  0  1  0            999 V2000
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   -0.1693    1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    2.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    0.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3251    0.1282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5521    0.9364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1430    1.6996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9762    1.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4624    1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3610    0.2023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0193   -0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    0.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8805    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    1.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9760    1.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    2.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    2.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194   -0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095   -1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   -2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859   -2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2548   -0.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    2.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    3.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405    4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    2.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    3.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803    4.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    2.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    3.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    1.3790    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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 11 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 10 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  9 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  8 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  7 50  1  1  0  0  0
  6 51  1  1  0  0  0
  6 52  1  0  0  0  0
 52 53  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0079339

> <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(=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/C39H46O15/c1-20-28(54-31(46)15-14-26-12-10-9-11-13-26)17-30(50-22(3)41)38(19-48-21(2)40)32(20)33(51-23(4)42)27-16-29(45)37(8)39(47,36(27,7)18-49-37)35(53-25(6)44)34(38)52-24(5)43/h9-15,27-28,30,32-35,47H,1,16-19H2,2-8H3/b15-14+/t27-,28-,30-,32-,33+,34-,35-,36-,37+,38+,39-/m0/s1

> <INCHI_KEY>
YJLKXWCZWJGUAN-OILLXYFHSA-N

> <FORMULA>
C39H46O15

> <MOLECULAR_WEIGHT>
754.782

> <EXACT_MASS>
754.283670781

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.67008020536525

> <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,15S)-3,4,6,11-tetrakis(acetyloxy)-5-[(acetyloxy)methyl]-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

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.5529159793333314

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.251707393998416

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.149922842342942

> <JCHEM_PKA_STRONGEST_BASIC>
-4.045345503992668

> <JCHEM_POLAR_SURFACE_AREA>
204.32999999999998

> <JCHEM_REFRACTIVITY>
183.5293000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-5-[(acetyloxy)methyl]-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                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -0.780   2.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.316   3.495   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.466   4.662   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.108   2.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.550   0.879   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.607   0.239   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.031   1.748   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.134   3.173   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.689   3.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.597   1.906   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.407   0.378   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.636  -0.551   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.821  -2.141   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.054   0.050   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.244   1.578   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.015   2.506   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.422   3.638   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.973   4.025   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.397   5.505   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.043   2.917   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.442  -0.901   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.054  -0.609   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.574   0.841   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.049  -1.784   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.565  -1.509   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.560  -2.684   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.076  -2.409   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.071  -3.584   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.551  -5.034   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.036  -5.309   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.040  -4.134   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.959  -0.325   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.342  -1.861   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.437  -3.058   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.941  -2.725   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.973  -4.526   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.360   3.438   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.878   5.038   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.933   6.160   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.432   5.807   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.489   7.635   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.206   4.951   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.382   6.626   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.137   7.532   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.703   8.133   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.024   4.718   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.416   6.243   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.317   7.322   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.900   6.657   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.586   1.943   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.044  -1.381   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.867  -0.244   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.756   0.998   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.398   2.574   0.000  0.00  0.00           C+0
CONECT    1    2    7   53   54                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7   51   52                                             
CONECT    7    6    1    8   50                                             
CONECT    8    7    9   46                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   16   37                                             
CONECT   11   10   12   32                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   11    5   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   10   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    9   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46    8   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50    7                                                            
CONECT   51    6                                                            
CONECT   52    6   53                                                       
CONECT   53   52    1                                                       
CONECT   54    1                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₆O₁₅

Average Mass

754.7820 Da

Monoisotopic Mass

754.28367 Da

IUPAC Name

(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-5-[(acetyloxy)methyl]-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)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(=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/C39H46O15/c1-20-28(54-31(46)15-14-26-12-10-9-11-13-26)17-30(50-22(3)41)38(19-48-21(2)40)32(20)33(51-23(4)42)27-16-29(45)37(8)39(47,36(27,7)18-49-37)35(53-25(6)44)34(38)52-24(5)43/h9-15,27-28,30,32-35,47H,1,16-19H2,2-8H3/b15-14+/t27-,28-,30-,32-,33+,34-,35-,36-,37+,38+,39-/m0/s1

InChI Key

YJLKXWCZWJGUAN-OILLXYFHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taxus chinensis	Plant	KNApSAcK
Taxus cuspidata	Plant	KNApSAcK

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	2.47	ALOGPS
logP	1.55	ChemAxon
logS	-4.5	ALOGPS
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	15	ChemAxon
Refractivity	183.53 m³·mol⁻¹	ChemAxon
Polarizability	74.67 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

C00043968

Chemspider ID

8254350

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10078812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Taxezopidine L (NP0079339)

MOL for NP0079339 (Taxezopidine L)

3D MOL for NP0079339 (Taxezopidine L)

3D SDF for NP0079339 (Taxezopidine L)

3D-SDF for NP0079339 (Taxezopidine L)

PDB for NP0079339 (Taxezopidine L)

3D PDB for NP0079339 (Taxezopidine L)

SMILES for NP0079339 (Taxezopidine L)

INCHI for NP0079339 (Taxezopidine L)

Structure for NP0079339 (Taxezopidine L)

3D Structure for NP0079339 (Taxezopidine L)