NP-MRD: Showing NP-Card for 1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-+ (NP0031343)

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Record Information

Version

1.0

Created at

2021-06-19 22:27:03 UTC

Updated at

2021-06-29 23:59:51 UTC

NP-MRD ID

NP0031343

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-+

Provided By

JEOL Database JEOL Logo

Description

1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-+ is found in Tripterygium wilfordii. It was first documented in 2001 (Duan, H, -Q., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100273D          

 86 90  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
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    0.4423   -1.7529   -4.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    3.1363   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    2.3462    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    4.0083    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    3.1705   -3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    4.5059   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    3.6479   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336    3.3238   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    2.4156    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    1.2316    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782    1.1603    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594    1.7245    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710    2.3690   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    2.4415   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.5729    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -1.9605    2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -3.0976    4.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -2.6631    6.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639   -0.0766    5.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    0.8953   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    2.4914   -5.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    3.7823   -5.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    4.0115   -4.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 42  2  0
  6  7  1  0
 17 14  1  0
 14 13  1  0
 13 12  1  0
 12  7  1  0
 45 46  1  0
 22 19  1  0
 39 38  2  0
 17 18  1  1
 45 47  2  0
 14 16  1  6
 33 34  1  0
  6  5  1  6
 38 37  1  0
  7  8  1  0
 45 44  1  0
 14 15  1  0
 19 18  1  0
 43 44  1  0
 19 21  1  6
 23 22  1  0
 19 20  1  0
 42 41  1  0
  4  5  1  0
 35 36  2  0
  8  9  1  0
  2  3  2  0
  9 10  1  0
 23 33  1  0
  9 11  2  0
 35 34  1  0
 22 43  1  0
 23 24  1  0
 43 17  1  0
 24 25  1  0
  6 33  1  0
 25 27  1  0
  6 17  1  0
 27 28  2  0
 41 40  2  0
 28 29  1  0
  2  1  1  0
 29 30  2  0
  4  2  1  0
 30 31  1  0
 35 37  1  0
 31 32  2  0
 32 27  1  0
 40 39  1  0
 25 26  2  0
 42 82  1  0
 40 81  1  0
 39 80  1  0
 38 79  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  5 52  1  0
 46 84  1  0
 46 85  1  0
 46 86  1  0
 23 72  1  1
 22 71  1  6
 43 83  1  1
 33 78  1  1
 13 59  1  0
 13 60  1  0
 12 57  1  0
 12 58  1  0
  7 53  1  1
 16 64  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 10 54  1  0
 10 55  1  0
 10 56  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
M  END


  Mrv1652306202100273D          

 86 90  0  0  0  0            999 V2000
   -4.1659   -1.1256   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -1.8433   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -3.0591   -0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -0.9574   -0.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -1.5714   -0.5850 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6314   -0.5533   -0.4575 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9379   -1.4020   -0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7634   -2.2684    0.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -2.6405    1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -3.4773    2.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   -2.3415    1.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -2.2527   -1.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4810   -1.4017   -2.6912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2928   -0.4589   -3.0054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7308    0.3767   -4.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -1.2478   -3.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    0.3762   -1.7337 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0569    1.2254   -1.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    2.5422   -1.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4061    3.0344    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    3.5205   -2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    2.3700   -0.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2628    1.7285    0.5785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7074    1.6255    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    1.8645    1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    2.0660    2.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    1.8189    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784    1.4702    2.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9686    1.4312    2.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758    1.7497    1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966    2.1113    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    2.1484    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    0.3519    0.8144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2602   -0.3714    1.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -0.1948    3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    0.4487    3.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -0.9171    4.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.7794    3.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -2.4227    4.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -2.1831    5.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -1.3577    6.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -0.7393    5.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    1.3734   -1.8802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3484    2.0324   -3.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147    2.6722   -3.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    3.2764   -4.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    2.7573   -2.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970   -0.8738   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -1.7738   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -0.2234   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -2.2382   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -2.2216    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.7169   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -3.8360    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -2.8770    3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -4.3439    2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -2.7993   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -3.0377   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -2.0829   -3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -0.8098   -2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -0.2735   -5.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.1133   -3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    0.8741   -4.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -1.7529   -4.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    3.1363   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    2.3462    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    4.0083    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    3.1705   -3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    4.5059   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    3.6479   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336    3.3238   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    2.4156    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    1.2316    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782    1.1603    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594    1.7245    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710    2.3690   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    2.4415   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.5729    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -1.9605    2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -3.0976    4.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -2.6631    6.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639   -0.0766    5.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    0.8953   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    2.4914   -5.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    3.7823   -5.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    4.0115   -4.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 42  2  0  0  0  0
  6  7  1  0  0  0  0
 17 14  1  0  0  0  0
 14 13  1  0  0  0  0
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 12  7  1  0  0  0  0
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 39 38  2  0  0  0  0
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  6  5  1  6  0  0  0
 38 37  1  0  0  0  0
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 45 44  1  0  0  0  0
 14 15  1  0  0  0  0
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 43 44  1  0  0  0  0
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 42 41  1  0  0  0  0
  4  5  1  0  0  0  0
 35 36  2  0  0  0  0
  8  9  1  0  0  0  0
  2  3  2  0  0  0  0
  9 10  1  0  0  0  0
 23 33  1  0  0  0  0
  9 11  2  0  0  0  0
 35 34  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 43 17  1  0  0  0  0
 24 25  1  0  0  0  0
  6 33  1  0  0  0  0
 25 27  1  0  0  0  0
  6 17  1  0  0  0  0
 27 28  2  0  0  0  0
 41 40  2  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 29 30  2  0  0  0  0
  4  2  1  0  0  0  0
 30 31  1  0  0  0  0
 35 37  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 40 39  1  0  0  0  0
 25 26  2  0  0  0  0
 42 82  1  0  0  0  0
 40 81  1  0  0  0  0
 39 80  1  0  0  0  0
 38 79  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
 46 84  1  0  0  0  0
 46 85  1  0  0  0  0
 46 86  1  0  0  0  0
 23 72  1  1  0  0  0
 22 71  1  6  0  0  0
 43 83  1  1  0  0  0
 33 78  1  1  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
  7 53  1  1  0  0  0
 16 64  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031343

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])N=C([H])C([H])=C3[H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H39NO12/c1-19(36)42-18-33-24(43-20(2)37)14-15-32(6,41)34(33)27(44-21(3)38)25(31(4,5)47-34)26(45-29(39)22-11-8-7-9-12-22)28(33)46-30(40)23-13-10-16-35-17-23/h7-13,16-17,24-28,41H,14-15,18H2,1-6H3/t24-,25+,26+,27+,28+,32+,33-,34-/m0/s1

> <INCHI_KEY>
LISHAQDJMDPPOF-NBQVBJRQSA-N

> <FORMULA>
C34H39NO12

> <MOLECULAR_WEIGHT>
653.681

> <EXACT_MASS>
653.2472257

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.43433977342437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.307170376

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.754494843546901

> <JCHEM_PKA_STRONGEST_BASIC>
3.239825602845986

> <JCHEM_POLAR_SURFACE_AREA>
173.85

> <JCHEM_REFRACTIVITY>
160.06379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
   -4.1659   -1.1256   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -1.8433   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7298   -1.7794    3.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -2.4227    4.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -2.1831    5.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -1.3577    6.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2856    1.3734   -1.8802 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4373    3.2764   -4.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    2.7573   -2.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8530   -1.7738   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -0.2234   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -2.2382   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -2.2216    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.7169   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -3.8360    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -2.8770    3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -4.3439    2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -2.7993   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -3.0377   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -2.0829   -3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -0.8098   -2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -0.2735   -5.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.1133   -3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    0.8741   -4.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -1.7529   -4.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    3.1363   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    2.3462    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    4.0083    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    3.1705   -3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    4.5059   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    3.6479   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336    3.3238   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    2.4156    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    1.2316    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782    1.1603    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594    1.7245    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710    2.3690   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    2.4415   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.5729    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -1.9605    2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -3.0976    4.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -2.6631    6.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639   -0.0766    5.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    0.8953   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    2.4914   -5.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    3.7823   -5.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    4.0115   -4.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
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 22 71  1  6
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 33 78  1  1
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  7 53  1  1
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 20 65  1  0
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 30 75  1  0
 31 76  1  0
 32 77  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.166  -1.126  -1.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.869  -1.843  -0.797  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.771  -3.059  -0.697  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.838  -0.957  -0.703  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.554  -1.571  -0.585  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.631  -0.553  -0.458  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.938  -1.402  -0.224  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.763  -2.268   0.919  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.894  -2.640   1.581  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.536  -3.477   2.771  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.036  -2.341   1.264  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.301  -2.253  -1.444  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.481  -1.402  -2.691  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.293  -0.459  -3.005  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.731   0.377  -4.224  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.177  -1.248  -3.427  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.894   0.376  -1.734  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.057   1.225  -1.394  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.608   2.542  -1.008  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.406   3.034   0.208  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.948   3.521  -2.151  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.096   2.370  -0.780  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.263   1.728   0.579  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.707   1.626   0.603  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.322   1.865   1.787  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.778   2.066   2.860  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.792   1.819   1.618  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.578   1.470   2.724  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.969   1.431   2.607  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.576   1.750   1.392  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.797   2.111   0.293  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.405   2.148   0.403  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.429   0.352   0.814  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.260  -0.371   1.858  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.177  -0.195   3.128  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.155   0.449   3.470  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.707  -0.917   4.067  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.730  -1.779   3.661  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.506  -2.423   4.624  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.229  -2.183   5.960  0.00  0.00           C+0
HETATM   41  N   UNK     0      -1.249  -1.358   6.387  0.00  0.00           N+0
HETATM   42  C   UNK     0      -0.511  -0.739   5.430  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.286   1.373  -1.880  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.348   2.032  -3.153  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.515   2.672  -3.443  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.437   3.276  -4.811  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.484   2.757  -2.703  0.00  0.00           O+0
HETATM   48  H   UNK     0      -4.597  -0.874  -0.030  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.853  -1.774  -1.551  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.012  -0.223  -1.598  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.419  -2.238  -1.438  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.581  -2.222   0.299  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.771  -0.717  -0.018  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.451  -3.836   3.250  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.974  -2.877   3.490  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.951  -4.344   2.453  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.232  -2.799  -1.251  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.556  -3.038  -1.614  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.652  -2.083  -3.535  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.398  -0.810  -2.573  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.151  -0.274  -5.002  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.497   1.113  -3.968  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.891   0.874  -4.714  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.442  -1.753  -4.217  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.469   3.136  -0.043  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.388   2.346   1.053  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.041   4.008   0.551  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.637   3.171  -3.136  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.505   4.506  -1.973  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.034   3.648  -2.238  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.434   3.324  -0.888  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.043   2.416   1.377  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.110   1.232   3.677  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.578   1.160   3.466  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.659   1.724   1.304  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.271   2.369  -0.652  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.812   2.442  -0.460  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.438   0.573   1.172  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.930  -1.960   2.609  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.305  -3.098   4.336  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.805  -2.663   6.747  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.264  -0.077   5.809  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.250   0.895  -1.734  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.276   2.491  -5.554  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.380   3.782  -5.038  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.629   4.011  -4.846  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   51   52                                             
CONECT    6    7    5   33   17                                             
CONECT    7    6   12    8   53                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   54   55   56                                             
CONECT   11    9                                                            
CONECT   12   13    7   57   58                                             
CONECT   13   14   12   59   60                                             
CONECT   14   17   13   16   15                                             
CONECT   15   14   61   62   63                                             
CONECT   16   14   64                                                       
CONECT   17   14   18   43    6                                             
CONECT   18   17   19                                                       
CONECT   19   22   18   21   20                                             
CONECT   20   19   65   66   67                                             
CONECT   21   19   68   69   70                                             
CONECT   22   19   23   43   71                                             
CONECT   23   22   33   24   72                                             
CONECT   24   23   25                                                       
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29   73                                                  
CONECT   29   28   30   74                                                  
CONECT   30   29   31   75                                                  
CONECT   31   30   32   76                                                  
CONECT   32   31   27   77                                                  
CONECT   33   34   23    6   78                                             
CONECT   34   33   35                                                       
CONECT   35   36   34   37                                                  
CONECT   36   35                                                            
CONECT   37   42   38   35                                                  
CONECT   38   39   37   79                                                  
CONECT   39   38   40   80                                                  
CONECT   40   41   39   81                                                  
CONECT   41   42   40                                                       
CONECT   42   37   41   82                                                  
CONECT   43   44   22   17   83                                             
CONECT   44   45   43                                                       
CONECT   45   46   47   44                                                  
CONECT   46   45   84   85   86                                             
CONECT   47   45                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    7                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   46                                                            
CONECT   85   46                                                            
CONECT   86   46                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₉NO₁₂

Average Mass

653.6810 Da

Monoisotopic Mass

653.24723 Da

IUPAC Name

(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

Traditional Name

(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])N=C([H])C([H])=C3[H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H39NO12/c1-19(36)42-18-33-24(43-20(2)37)14-15-32(6,41)34(33)27(44-21(3)38)25(31(4,5)47-34)26(45-29(39)22-11-8-7-9-12-22)28(33)46-30(40)23-13-10-16-35-17-23/h7-13,16-17,24-28,41H,14-15,18H2,1-6H3/t24-,25+,26+,27+,28+,32+,33-,34-/m0/s1

InChI Key

LISHAQDJMDPPOF-NBQVBJRQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tripterygium wilfordii	JEOL database	Duan, H, -Q., et al, Phytochemistry 56, 341 (2001)

Chemical Taxonomy

Classification

Not classified

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	2.97	ALOGPS
logP	2.31	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	173.85 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	160.06 m³·mol⁻¹	ChemAxon
Polarizability	65.43 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

Not Available

References

General References

Duan, H, -Q., et al. (2001). Duan, H, -Q., et al, Phytochemistry 56, 341 (2001) . Phytochem..

Showing NP-Card for 1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-+ (NP0031343)

MOL for NP0031343 (1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-+)

3D MOL for NP0031343 (1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-+)

3D SDF for NP0031343 (1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-+)

3D-SDF for NP0031343 (1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-+)

PDB for NP0031343 (1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-+)

3D PDB for NP0031343 (1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-+)

SMILES for NP0031343 (1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-+)

INCHI for NP0031343 (1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-+)

Structure for NP0031343 (1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-+)

3D Structure for NP0031343 (1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-+)