NP-MRD: Showing NP-Card for triptersinine C (NP0043133)

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Record Information

Version

1.0

Created at

2021-06-21 00:37:34 UTC

Updated at

2021-06-30 00:18:39 UTC

NP-MRD ID

NP0043133

Secondary Accession Numbers

None

Natural Product Identification

Common Name

triptersinine C

Provided By

JEOL Database JEOL Logo

Description

Triptersinin C belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). triptersinine C is found in Tripterygium wilfordii. It was first documented in 2021 (PMID: 34610647). Based on a literature review a significant number of articles have been published on Triptersinin C (PMID: 34610613) (PMID: 34610603) (PMID: 34610591) (PMID: 34610567).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102373D          

 85 89  0  0  0  0            999 V2000
    3.4779    2.0137    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996    1.8532    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    1.9852    2.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    1.5796    0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    1.4944    0.1927 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0197    1.2623   -1.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3028   -0.2390   -1.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0832   -1.1379   -0.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -2.3116   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -2.6783   -2.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -3.0609    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -4.1359   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -4.8054    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -4.3765    2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -3.3477    2.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -2.7157    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.5403   -2.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6576   -0.6362   -1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -1.8718   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -1.7792    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -2.9108   -0.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    0.5586   -3.1305 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3205    1.8793   -2.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1460    2.8253   -3.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    2.1808   -2.3527 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3628    1.7370   -3.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    0.8940   -4.3129 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7560   -0.3184   -5.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8224   -3.2627    3.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042   -4.3657    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2053   -3.5060    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    2.9594    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0670    0.0104   -5.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3292    2.7185   -5.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    5.5322   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    4.2492   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3694   -3.6215   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
  6 25  1  0  0  0  0
  4  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
 17 18  1  0  0  0  0
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  6  5  1  1  0  0  0
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 22 27  1  0  0  0  0
 14 13  1  0  0  0  0
  6 35  1  0  0  0  0
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M  END

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
    3.4779    2.0137    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6908   -1.1927    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5268   -0.9479   -5.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    0.0104   -5.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -0.9544   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.8137   -6.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    1.1861   -5.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    2.7185   -5.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    5.5322   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    4.2492   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    4.2341   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    3.8966   -4.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    4.9268   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    3.6558   -3.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    3.1047   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096    3.3540   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    1.1643   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -0.6611    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -1.3313   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -1.4274    2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770   -3.1594    4.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8915   -5.1249    3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2383   -5.3408    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694   -3.6215   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
  6 25  1  0
  4  2  1  0
  7  8  1  0
  2  1  1  0
  2  3  2  0
 17 18  1  0
 36 37  1  0
 17 22  1  0
 37 39  1  0
 23 24  1  0
 37 38  2  0
 17  7  1  0
 40 39  2  0
 30 32  1  6
  8  9  1  0
 22 23  1  0
  9 10  2  0
 35 36  1  0
  9 11  1  0
 23 25  1  0
 11 16  2  0
  6  5  1  1
 16 15  1  0
  6  7  1  0
 15 14  2  0
 22 27  1  0
 14 13  1  0
  6 35  1  0
 13 12  2  0
 12 11  1  0
 25 26  1  6
 40 41  1  0
 27 26  1  0
 41 42  2  0
 25 30  1  0
 42 43  1  0
 27 28  1  6
 43 44  2  0
 30 33  1  0
 44 45  1  0
  5  4  1  0
 45 46  2  0
 46 41  1  0
 33 34  1  0
 18 19  1  0
 27 29  1  0
 19 20  1  0
 34 35  1  0
 19 21  2  0
 17 57  1  6
 22 61  1  6
 23 62  1  1
  7 52  1  6
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  6
 24 63  1  0
 32 73  1  0
  5 50  1  0
  5 51  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 39 79  1  0
 40 80  1  0
 16 56  1  0
 14 55  1  0
 13 54  1  0
 12 53  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END


  Mrv1652306212102373D          

 85 89  0  0  0  0            999 V2000
    3.4779    2.0137    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996    1.8532    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    1.9852    2.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    1.5796    0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    1.4944    0.1927 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0197    1.2623   -1.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3028   -0.2390   -1.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0832   -1.1379   -0.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -2.3116   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -2.6783   -2.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -3.0609    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -4.1359   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -4.8054    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -4.3765    2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -3.3477    2.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -2.7157    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.5403   -2.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6576   -0.6362   -1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -1.8718   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -1.7792    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -2.9108   -0.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    0.5586   -3.1305 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3205    1.8793   -2.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1460    2.8253   -3.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    2.1808   -2.3527 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3628    1.7370   -3.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    0.8940   -4.3129 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7560   -0.3184   -5.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.6960   -5.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065    3.6894   -2.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9687    4.4501   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    4.3507   -3.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199    3.8733   -2.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9141    2.9948   -1.4211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5240    1.5133   -1.5318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2558    0.7599   -0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    0.2954   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711    0.5408   -1.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -0.6172    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123   -1.3938   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037   -2.3979    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293   -2.2817    2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8224   -3.2627    3.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042   -4.3657    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985   -4.4864    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053   -3.5060    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    2.9594    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058    1.1774    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    2.0155    3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    0.6917    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    2.4095    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -0.4413   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -4.4419   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -5.6324    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -4.8620    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -1.8965    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -1.4962   -2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -2.7833    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -1.1927    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -1.3262    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231    0.2850   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    1.7965   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    3.6476   -3.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -0.9479   -5.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    0.0104   -5.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -0.9544   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.8137   -6.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    1.1861   -5.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    2.7185   -5.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    5.5322   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    4.2492   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    4.2341   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    3.8966   -4.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    4.9268   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    3.6558   -3.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    3.1047   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096    3.3540   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    1.1643   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -0.6611    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -1.3313   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -1.4274    2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770   -3.1594    4.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8915   -5.1249    3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2383   -5.3408    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694   -3.6215   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
  6 25  1  0  0  0  0
  4  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
 17 18  1  0  0  0  0
 36 37  1  0  0  0  0
 17 22  1  0  0  0  0
 37 39  1  0  0  0  0
 23 24  1  0  0  0  0
 37 38  2  0  0  0  0
 17  7  1  0  0  0  0
 40 39  2  0  0  0  0
 30 32  1  6  0  0  0
  8  9  1  0  0  0  0
 22 23  1  0  0  0  0
  9 10  2  0  0  0  0
 35 36  1  0  0  0  0
  9 11  1  0  0  0  0
 23 25  1  0  0  0  0
 11 16  2  0  0  0  0
  6  5  1  1  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
 15 14  2  0  0  0  0
 22 27  1  0  0  0  0
 14 13  1  0  0  0  0
  6 35  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 25 26  1  6  0  0  0
 40 41  1  0  0  0  0
 27 26  1  0  0  0  0
 41 42  2  0  0  0  0
 25 30  1  0  0  0  0
 42 43  1  0  0  0  0
 27 28  1  6  0  0  0
 43 44  2  0  0  0  0
 30 33  1  0  0  0  0
 44 45  1  0  0  0  0
  5  4  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 33 34  1  0  0  0  0
 18 19  1  0  0  0  0
 27 29  1  0  0  0  0
 19 20  1  0  0  0  0
 34 35  1  0  0  0  0
 19 21  2  0  0  0  0
 17 57  1  6  0  0  0
 22 61  1  6  0  0  0
 23 62  1  1  0  0  0
  7 52  1  6  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  6  0  0  0
 24 63  1  0  0  0  0
 32 73  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 16 56  1  0  0  0  0
 14 55  1  0  0  0  0
 13 54  1  0  0  0  0
 12 53  1  0  0  0  0
 42 81  1  0  0  0  0
 43 82  1  0  0  0  0
 44 83  1  0  0  0  0
 45 84  1  0  0  0  0
 46 85  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])N=C([H])C([H])=C3[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]13OC2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H39NO11/c1-20(36)42-19-33-24(44-25(38)14-13-22-10-7-6-8-11-22)15-16-32(5,41)34(33)28(39)26(31(3,4)46-34)27(43-21(2)37)29(33)45-30(40)23-12-9-17-35-18-23/h6-14,17-18,24,26-29,39,41H,15-16,19H2,1-5H3/b14-13+/t24-,26+,27+,28+,29+,32-,33-,34-/m0/s1

> <INCHI_KEY>
NNKJYMDNJZVRFF-WBACSVBBSA-N

> <FORMULA>
C34H39NO11

> <MOLECULAR_WEIGHT>
637.682

> <EXACT_MASS>
637.25231108

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.3829674577479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.4046358350000006

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.039366223560645

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.300791827866028

> <JCHEM_PKA_STRONGEST_BASIC>
3.2398256627723243

> <JCHEM_POLAR_SURFACE_AREA>
167.78

> <JCHEM_REFRACTIVITY>
160.658

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
    3.4779    2.0137    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996    1.8532    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    1.9852    2.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    1.5796    0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    1.4944    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0832   -1.1379   -0.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -2.3116   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9978   -4.1359   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9141    2.9948   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    1.5133   -1.5318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2558    0.7599   -0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    0.2954   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711    0.5408   -1.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -0.6172    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123   -1.3938   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037   -2.3979    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293   -2.2817    2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8224   -3.2627    3.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042   -4.3657    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985   -4.4864    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053   -3.5060    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    2.9594    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058    1.1774    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    2.0155    3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    0.6917    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    2.4095    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -0.4413   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -4.4419   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -5.6324    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -4.8620    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -1.8965    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -1.4962   -2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -2.7833    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -1.1927    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -1.3262    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231    0.2850   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    1.7965   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    3.6476   -3.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -0.9479   -5.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    0.0104   -5.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -0.9544   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.8137   -6.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    1.1861   -5.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    2.7185   -5.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    5.5322   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    4.2492   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    4.2341   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    3.8966   -4.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    4.9268   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    3.6558   -3.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    3.1047   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096    3.3540   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    1.1643   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -0.6611    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -1.3313   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -1.4274    2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770   -3.1594    4.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8915   -5.1249    3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2383   -5.3408    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694   -3.6215   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
  6 25  1  0
  4  2  1  0
  7  8  1  0
  2  1  1  0
  2  3  2  0
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 22 23  1  0
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 11 16  2  0
  6  5  1  1
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 14 13  1  0
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 12 11  1  0
 25 26  1  6
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 27 26  1  0
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 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.478   2.014   1.974  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.000   1.853   1.796  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.175   1.985   2.688  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.711   1.580   0.493  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.320   1.494   0.193  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.020   1.262  -1.325  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.303  -0.239  -1.707  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.083  -1.138  -0.644  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.652  -2.312  -1.025  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.832  -2.678  -2.174  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.123  -3.061   0.158  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.998  -4.136  -0.012  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.487  -4.805   1.107  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.081  -4.377   2.360  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.227  -3.348   2.562  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.764  -2.716   1.455  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.754  -0.540  -2.188  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.658  -0.636  -1.057  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.870  -1.872  -0.529  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.811  -1.779   0.632  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.353  -2.911  -0.911  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.317   0.559  -3.131  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.321   1.879  -2.365  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.146   2.825  -3.041  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.800   2.181  -2.353  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.363   1.737  -3.718  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.386   0.894  -4.313  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.756  -0.318  -5.018  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.070   1.696  -5.442  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.407   3.689  -2.271  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.969   4.450  -1.066  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.983   4.351  -3.420  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.120   3.873  -2.379  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.914   2.995  -1.421  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.524   1.513  -1.532  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.256   0.760  -0.541  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.477   0.295  -0.905  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.071   0.541  -1.940  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.938  -0.617   0.160  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.012  -1.394  -0.042  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.504  -2.398   0.914  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.329  -2.282   2.299  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.822  -3.263   3.165  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.504  -4.366   2.657  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.699  -4.486   1.283  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.205  -3.506   0.418  0.00  0.00           C+0
HETATM   47  H   UNK     0       3.800   2.959   1.531  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.006   1.177   1.510  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.716   2.015   3.041  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.109   0.692   0.804  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.158   2.410   0.546  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.364  -0.441  -2.547  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.311  -4.442  -1.008  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.181  -5.632   1.004  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.445  -4.862   3.261  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.083  -1.897   1.664  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.765  -1.496  -2.725  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.146  -2.783   0.907  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.691  -1.193   0.355  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.299  -1.326   1.484  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.323   0.285  -3.469  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.774   1.797  -1.384  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.631   3.648  -3.187  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.527  -0.948  -5.476  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.067   0.010  -5.806  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.153  -0.954  -4.372  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.389   1.814  -6.295  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.970   1.186  -5.800  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.329   2.719  -5.170  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.888   5.532  -1.229  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.035   4.249  -0.924  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.451   4.234  -0.133  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.607   3.897  -4.203  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.384   4.927  -2.221  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.448   3.656  -3.405  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.984   3.105  -1.641  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.810   3.354  -0.392  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.809   1.164  -2.534  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.341  -0.661   1.063  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.553  -1.331  -0.986  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.814  -1.427   2.730  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.677  -3.159   4.237  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.891  -5.125   3.331  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.238  -5.341   0.883  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.369  -3.622  -0.651  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6    4   50   51                                             
CONECT    6   25    5    7   35                                             
CONECT    7    8   17    6   52                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   16   12                                                  
CONECT   12   13   11   53                                                  
CONECT   13   14   12   54                                                  
CONECT   14   15   13   55                                                  
CONECT   15   16   14                                                       
CONECT   16   11   15   56                                                  
CONECT   17   18   22    7   57                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   58   59   60                                             
CONECT   21   19                                                            
CONECT   22   17   23   27   61                                             
CONECT   23   24   22   25   62                                             
CONECT   24   23   63                                                       
CONECT   25    6   23   26   30                                             
CONECT   26   25   27                                                       
CONECT   27   22   26   28   29                                             
CONECT   28   27   64   65   66                                             
CONECT   29   27   67   68   69                                             
CONECT   30   31   32   25   33                                             
CONECT   31   30   70   71   72                                             
CONECT   32   30   73                                                       
CONECT   33   30   34   74   75                                             
CONECT   34   33   35   76   77                                             
CONECT   35   36    6   34   78                                             
CONECT   36   37   35                                                       
CONECT   37   36   39   38                                                  
CONECT   38   37                                                            
CONECT   39   37   40   79                                                  
CONECT   40   39   41   80                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   81                                                  
CONECT   43   42   44   82                                                  
CONECT   44   43   45   83                                                  
CONECT   45   44   46   84                                                  
CONECT   46   45   41   85                                                  
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
CONECT   85   46                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
    3.4779    2.0137    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₉NO₁₁

Average Mass

637.6820 Da

Monoisotopic Mass

637.25231 Da

IUPAC Name

(1S,2S,5S,6S,7S,8R,9S,12R)-8-(acetyloxy)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

Traditional Name

(1S,2S,5S,6S,7S,8R,9S,12R)-8-(acetyloxy)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])N=C([H])C([H])=C3[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]13OC2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H39NO11/c1-20(36)42-19-33-24(44-25(38)14-13-22-10-7-6-8-11-22)15-16-32(5,41)34(33)28(39)26(31(3,4)46-34)27(43-21(2)37)29(33)45-30(40)23-12-9-17-35-18-23/h6-14,17-18,24,26-29,39,41H,15-16,19H2,1-5H3/b14-13+/t24-,26+,27+,28+,29+,32-,33-,34-/m0/s1

InChI Key

NNKJYMDNJZVRFF-WBACSVBBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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	Wang, C., et al, J. Nat. Prod. 76, 85 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Styrene
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Pyridine
Benzenoid
Fatty acyl
Heteroaromatic compound
Tetrahydrofuran
Cyclic alcohol
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen 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	2.88	ALOGPS
logP	2.4	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	167.78 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	160.66 m³·mol⁻¹	ChemAxon
Polarizability	64.38 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

29417528

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524356

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Verwaaijen EJ, Ma J, de Groot-Kruseman HA, Pieters R, van der Sluis IM, van Atteveld JE, Halton J, Fernandez CV, Hartman A, de Jonge R, Lequin MH, Te Winkel ML, Alos N, Atkinson SA, Barr R, Grant RM, Hay J, Huber AM, Ho J, Jaremko J, Koujok K, Lang B, Matzinger MA, Shenouda N, Rauch F, Rodd C, van den Heuvel-Eibrink MM, Pluijm SMF, Ward LM: A Validated Risk Prediction Model for Bone Fragility in Children With Acute Lymphoblastic Leukemia. J Bone Miner Res. 2021 Oct 5. doi: 10.1002/jbmr.4442. [PubMed:34610647 ]
Mackey C, Hanstein R, Lo Y, Vaughan M, St Hilaire T, Luhmann SJ, Vitale MG, Glotzbecker MP, Samdani A, Parent S, Gomez JA: Magnetically Controlled Growing Rods (MCGR) Versus Single Posterior Spinal Fusion (PSF) Versus Vertebral Body Tether (VBT) in Older Early Onset Scoliosis (EOS) Patients: How Do Early Outcomes Compare? Spine (Phila Pa 1976). 2021 Oct 1. pii: 00007632-900000000-93546. doi: 10.1097/BRS.0000000000004245. [PubMed:34610613 ]
Draeger DL, Groh S, Buchholz T, Woehl M, Nolting J, Hakenberg OW: Prediction of Treatment Response and Survival with Chemotherapy for Metastatic Penile Cancer by the Modified Glasgow Prognostic Score. Urol Int. 2021 Oct 5:1-7. doi: 10.1159/000519358. [PubMed:34610603 ]
Buchanan CE, Ljiljana Puskar L, Garvey CJ, Mechler A: C-amidation of substituted beta(3)oligoamides yields novel supramolecular assembly motif. Nanotechnology. 2021 Oct 5. doi: 10.1088/1361-6528/ac2d0c. [PubMed:34610591 ]
Peng H, Wu X, Wen Y, Lin J: Plasma circulating vitamin C levels and risk of multiple sclerosis: a two-sample Mendelian randomization analysis. Mult Scler Relat Disord. 2021 Sep 22;56:103267. doi: 10.1016/j.msard.2021.103267. [PubMed:34610567 ]
Wang, C., et al. (2013). Wang, C., et al, J. Nat. Prod. 76, 85 (2013). J. Nat. Prod..

Showing NP-Card for triptersinine C (NP0043133)

MOL for NP0043133 (triptersinine C)

3D MOL for NP0043133 (triptersinine C)

3D SDF for NP0043133 (triptersinine C)

3D-SDF for NP0043133 (triptersinine C)

PDB for NP0043133 (triptersinine C)

3D PDB for NP0043133 (triptersinine C)

SMILES for NP0043133 (triptersinine C)

INCHI for NP0043133 (triptersinine C)

Structure for NP0043133 (triptersinine C)

3D Structure for NP0043133 (triptersinine C)