NP-MRD: Showing NP-Card for [3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate (NP0149019)

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Record Information

Version

1.0

Created at

2022-09-02 04:50:54 UTC

Updated at

2022-09-02 04:50:54 UTC

NP-MRD ID

NP0149019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate

Description

Tasumatrol L belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. [3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate is found in Taxus wallichiana. Tasumatrol L is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181501142D          

 51 55  0  0  0  0            999 V2000
    3.9637    3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    4.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    2.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609   -1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   -0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    0.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    0.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -1.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -2.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -1.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -3.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -1.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298   -2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2250   -4.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -4.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -3.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868    0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    1.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    0.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504   -0.8793    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  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
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
  5 47  1  0  0  0  0
 30 47  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
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  9 59  1  6
 10 60  1  1
 11 61  1  0
 11 62  1  0
 12 63  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
 18 67  1  0
 18 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 22 72  1  0
 23 73  1  1
 26 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  6
 31 78  1  0
 31 79  1  0
 31 80  1  0
 34 81  1  0
 34 82  1  0
 39 83  1  0
 40 84  1  0
 41 85  1  0
 42 86  1  0
 43 87  1  0
M  END


  Mrv1533004181501142D          

 51 55  0  0  0  0            999 V2000
    3.9637    3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    4.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    2.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609   -1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   -0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    0.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    0.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -1.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -2.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -1.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -3.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -1.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298   -2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -2.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772   -3.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -4.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -4.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -3.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868    0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    1.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    0.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504   -0.8793    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  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
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
  5 47  1  0  0  0  0
 30 47  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC(O)C(=C)C2C(OC(C)=O)C3C(CO)C(=O)C4(C)OCC3(C)C4(O)C(OC(C)=O)C(OC(C)=O)C12COC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O15/c1-17-24(42)13-25(48-18(2)38)35(16-46-32(44)22-11-9-8-10-12-22)26(17)28(49-19(3)39)27-23(14-37)29(43)34(7)36(45,33(27,6)15-47-34)31(51-21(5)41)30(35)50-20(4)40/h8-12,23-28,30-31,37,42,45H,1,13-16H2,2-7H3

> <INCHI_KEY>
ZFXSJZPTCKIFHG-UHFFFAOYSA-N

> <FORMULA>
C36H44O15

> <MOLECULAR_WEIGHT>
716.733

> <EXACT_MASS>
716.268020717

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.29856520617369

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
-0.16458517866666614

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.554855995903857

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.061202196501572

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6697116385560777

> <JCHEM_POLAR_SURFACE_AREA>
218.48999999999995

> <JCHEM_REFRACTIVITY>
170.9813

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       7.399   5.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.802   6.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.495   7.585   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.854   4.628   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.420   3.019   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.005   1.849   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.580  -0.174   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.980  -1.814   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.100  -3.333   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.162  -0.799   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.617  -1.319   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.664   0.534   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.008   0.320   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.657   1.654   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.532   2.906   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.008   2.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.485   3.993   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.480   0.932   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.975   0.713   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.575  -0.510   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.026  -1.891   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.572  -2.988   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.048  -4.558   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.042  -3.329   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.130  -0.450   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.705  -2.247   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.201  -4.251   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.197  -6.248   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.725  -5.150   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.031   0.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.593  -0.988   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.850  -2.851   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.301  -3.655   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.882  -3.991   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.869  -5.141   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.037  -6.143   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.753  -7.657   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.301  -8.168   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.132  -7.165   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.416  -5.652   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.442   0.162   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.682   1.075   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.512   2.605   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.785   3.608   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.101   3.223   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.272   4.858   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.861   2.311   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.270  -0.298   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.981  -0.509   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.355   0.303   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.161  -1.641   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    6   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   12   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   41   47                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   30   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    5   30                                                  
CONECT   48   41   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
[3,4,6,11-Tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoic acid	Generator

Chemical Formula

C₃₆H₄₄O₁₅

Average Mass

716.7330 Da

Monoisotopic Mass

716.26802 Da

IUPAC Name

[3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate

Traditional Name

[3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(O)C(=C)C2C(OC(C)=O)C3C(CO)C(=O)C4(C)OCC3(C)C4(O)C(OC(C)=O)C(OC(C)=O)C12COC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C36H44O15/c1-17-24(42)13-25(48-18(2)38)35(16-46-32(44)22-11-9-8-10-12-22)26(17)28(49-19(3)39)27-23(14-37)29(43)34(7)36(45,33(27,6)15-47-34)31(51-21(5)41)30(35)50-20(4)40/h8-12,23-28,30-31,37,42,45H,1,13-16H2,2-7H3

InChI Key

ZFXSJZPTCKIFHG-UHFFFAOYSA-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Ketone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Ether
Alcohol
Organooxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	1.27	ALOGPS
logP	-0.16	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	218.49 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	170.98 m³·mol⁻¹	ChemAxon
Polarizability	70.3 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

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

85419376

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate (NP0149019)

MOL for NP0149019 ([3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D MOL for NP0149019 ([3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D SDF for NP0149019 ([3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D-SDF for NP0149019 ([3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

PDB for NP0149019 ([3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D PDB for NP0149019 ([3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

SMILES for NP0149019 ([3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

INCHI for NP0149019 ([3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

Structure for NP0149019 ([3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D Structure for NP0149019 ([3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)