NP-MRD: Showing NP-Card for hypercohin D (NP0043623)

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Record Information

Version

1.0

Created at

2021-06-21 00:58:40 UTC

Updated at

2021-06-30 00:19:24 UTC

NP-MRD ID

NP0043623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hypercohin D

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2419286 belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. hypercohin D is found in Hypericum cohaerens. It was first documented in 2013 (Liu, X., et al.). Based on a literature review very few articles have been published on CHEMBL2419286.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102583D          

109112  0  0  0  0            999 V2000
    3.0454    1.7182   -7.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    2.6788   -6.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    4.0512   -7.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606    2.3886   -6.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    1.0657   -5.5515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6806    1.0280   -4.0485 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1801   -0.2251   -3.2268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1286   -1.4298   -4.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    0.1741   -2.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3482    0.5722   -3.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5388    1.1080   -2.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443    2.3823   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815    3.5157   -2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    2.7726   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -0.9216   -1.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4890   -1.3886   -0.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9462   -2.4272    0.5076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4590   -1.5657    1.6609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4626   -2.2589    3.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3392   -3.5122    3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -1.2967    4.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   -2.6675    3.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -0.4175    1.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.3216    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    0.6067    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    1.7140    1.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7735    3.0859    0.6584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6685    3.0343    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    3.6765    1.9729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1958    4.6881    1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746    2.5999    2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    4.2570    2.6447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0346    5.5500    3.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9082    5.3147    4.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    4.2979    1.5159 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6303    4.2089    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    5.5741    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    0.5437   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    1.4462   -1.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -0.6443   -2.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6505   -1.0960   -2.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -1.0955   -3.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -1.5417   -1.8308 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9530   -0.5697   -1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420   -2.9492   -2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -1.7906   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   -2.9503   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779    2.1601   -6.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    1.4960   -8.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147    0.7711   -6.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    4.7206   -7.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    3.9863   -8.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    4.5117   -6.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    3.1719   -6.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    0.2426   -6.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025    0.9272   -5.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    1.9428   -3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    1.1183   -3.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -1.7290   -4.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -2.3167   -3.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -1.2031   -4.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    1.0731   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    1.3212   -4.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -0.2925   -3.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    0.3656   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    4.2793   -3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    3.2040   -2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    3.9782   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427    3.5412   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790    1.9248   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555    3.1708   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -1.7841   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -0.5420   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -3.0560    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -3.0962    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687   -1.1960    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -3.9866    4.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -3.2791    2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -4.2668    2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.7909    5.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -0.9272    3.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -0.4378    4.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -1.8713    3.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    1.4766    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    1.7422    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113    3.2677   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    4.1907    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    5.4632    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    5.1740    2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    3.0247    3.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553    1.8290    3.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    2.0831    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    3.5075    3.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    5.8909    3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    6.3563    2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    6.1495    5.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    5.1202    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    3.3730    2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    4.0790    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    5.6935    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773    5.5404   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    6.4761    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.5592   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.5012   -2.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.4385   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -0.8905   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -2.9720   -3.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112   -3.6606   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -3.3080   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
 27 35  1  0  0  0  0
 25 26  1  0  0  0  0
 16 24  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 35 32  1  0  0  0  0
 32 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 86  1  6  0  0  0
 38 40  1  0  0  0  0
 29 30  1  6  0  0  0
 25 24  2  0  0  0  0
 29 31  1  0  0  0  0
 24 23  1  0  0  0  0
 35 36  1  1  0  0  0
 23 18  1  0  0  0  0
 35 37  1  0  0  0  0
 18 17  1  0  0  0  0
 32 33  1  0  0  0  0
 16 17  1  1  0  0  0
 33 34  1  0  0  0  0
 16 46  1  0  0  0  0
 32 93  1  1  0  0  0
 46 40  1  0  0  0  0
 40 41  1  6  0  0  0
 12 14  1  0  0  0  0
  7  8  1  6  0  0  0
  9 10  1  0  0  0  0
  7  9  1  0  0  0  0
  4  2  2  3  0  0  0
  9 15  1  0  0  0  0
  2  1  1  0  0  0  0
 38 39  2  0  0  0  0
  2  3  1  0  0  0  0
  7  6  1  0  0  0  0
 41 42  2  0  0  0  0
 38 25  1  0  0  0  0
 41 43  1  0  0  0  0
  6  5  1  0  0  0  0
 18 19  1  0  0  0  0
 46 47  2  0  0  0  0
 19 20  1  0  0  0  0
  5  4  1  0  0  0  0
 19 21  1  0  0  0  0
 40  7  1  0  0  0  0
 19 22  1  1  0  0  0
 16 15  1  0  0  0  0
 43 44  1  0  0  0  0
 11 12  2  3  0  0  0
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 17 74  1  0  0  0  0
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 15 72  1  0  0  0  0
 15 73  1  0  0  0  0
  9 62  1  1  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  5 55  1  0  0  0  0
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  8 59  1  0  0  0  0
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  1 48  1  0  0  0  0
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  1 50  1  0  0  0  0
  3 51  1  0  0  0  0
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 43103  1  1  0  0  0
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 44106  1  0  0  0  0
 45107  1  0  0  0  0
 45108  1  0  0  0  0
 45109  1  0  0  0  0
M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
    3.0454    1.7182   -7.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    2.6788   -6.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    4.0512   -7.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606    2.3886   -6.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    1.0657   -5.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.0280   -4.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801   -0.2251   -3.2268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1286   -1.4298   -4.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    0.1741   -2.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3482    0.5722   -3.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388    1.1080   -2.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443    2.3823   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815    3.5157   -2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    2.7726   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -0.9216   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890   -1.3886   -0.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9462   -2.4272    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -1.5657    1.6609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4626   -2.2589    3.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3392   -3.5122    3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -1.2967    4.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   -2.6675    3.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -0.4175    1.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.3216    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    0.6067    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    1.7140    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    3.0859    0.6584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6685    3.0343    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    3.6765    1.9729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1958    4.6881    1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746    2.5999    2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    4.2570    2.6447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0346    5.5500    3.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102583D          

109112  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0043623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])C(O[C@]([H])(C([H])([H])C2=C3O[C@@]([H])(C([H])([H])[C@]33C(=O)[C@](C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])(C2=O)[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C3([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O7/c1-23(2)15-14-18-38(13)26(17-16-24(3)4)20-39-21-30(36(9,10)45)46-33(39)27(32(43)40(38,34(39)44)31(42)25(5)6)19-29-35(7,8)28(22-41)37(11,12)47-29/h15-16,25-26,28-30,41,45H,14,17-22H2,1-13H3/t26-,28+,29+,30-,38+,39-,40-/m0/s1

> <INCHI_KEY>
JTAANBDQXPMQPN-XMSARYDJSA-N

> <FORMULA>
C40H62O7

> <MOLECULAR_WEIGHT>
654.929

> <EXACT_MASS>
654.449554336

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.30004458854495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,8R,9R,10S)-6-{[(2R,4S)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl}-3-(2-hydroxypropan-2-yl)-9-methyl-10-(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0^{1,5}]dodec-5-ene-7,12-dione

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
7.468736003000002

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.397196085605266

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.269862817976342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.641110914867858

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
189.03870000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,8R,9R,10S)-6-{[(2R,4S)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl}-3-(2-hydroxypropan-2-yl)-9-methyl-10-(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0^{1,5}]dodec-5-ene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
    3.0454    1.7182   -7.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7606    2.3886   -6.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    1.0657   -5.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1286   -1.4298   -4.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3013   -0.6443   -2.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6505   -1.0960   -2.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2420   -2.9492   -2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -1.7906   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   -2.9503   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779    2.1601   -6.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3084    3.9863   -8.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    4.5117   -6.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    3.1719   -6.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7352   -1.7290   -4.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9014    5.1202    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    3.3730    2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    4.0790    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    5.6935    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773    5.5404   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    6.4761    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.5592   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.5012   -2.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.4385   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -0.8905   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -2.9720   -3.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112   -3.6606   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -3.3080   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 35  1  0
 25 26  1  0
 16 24  1  0
 10 11  1  0
 12 13  1  0
 35 32  1  0
 32 29  1  0
 29 28  1  0
 28 27  1  0
 27 86  1  6
 38 40  1  0
 29 30  1  6
 25 24  2  0
 29 31  1  0
 24 23  1  0
 35 36  1  1
 23 18  1  0
 35 37  1  0
 18 17  1  0
 32 33  1  0
 16 17  1  1
 33 34  1  0
 16 46  1  0
 32 93  1  1
 46 40  1  0
 40 41  1  6
 12 14  1  0
  7  8  1  6
  9 10  1  0
  7  9  1  0
  4  2  2  3
  9 15  1  0
  2  1  1  0
 38 39  2  0
  2  3  1  0
  7  6  1  0
 41 42  2  0
 38 25  1  0
 41 43  1  0
  6  5  1  0
 18 19  1  0
 46 47  2  0
 19 20  1  0
  5  4  1  0
 19 21  1  0
 40  7  1  0
 19 22  1  1
 16 15  1  0
 43 44  1  0
 11 12  2  3
 43 45  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 13 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 14 71  1  0
 26 84  1  0
 26 85  1  0
 18 76  1  6
 17 74  1  0
 17 75  1  0
 15 72  1  0
 15 73  1  0
  9 62  1  1
  6 57  1  0
  6 58  1  0
  5 55  1  0
  5 56  1  0
  4 54  1  0
 30 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 31 92  1  0
 36 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 37102  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
 43103  1  1
 20 77  1  0
 20 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  0
 44104  1  0
 44105  1  0
 44106  1  0
 45107  1  0
 45108  1  0
 45109  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       3.045   1.718  -7.004  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.905   2.679  -6.802  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.139   4.051  -7.375  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.761   2.389  -6.153  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.366   1.066  -5.551  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.681   1.028  -4.048  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.180  -0.225  -3.227  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.129  -1.430  -4.165  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.162   0.174  -2.448  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.348   0.572  -3.366  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.539   1.108  -2.612  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.744   2.382  -2.226  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.781   3.516  -2.455  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.001   2.773  -1.494  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.609  -0.922  -1.439  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.489  -1.389  -0.498  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.946  -2.427   0.508  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.459  -1.566   1.661  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.463  -2.259   3.045  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.339  -3.512   3.041  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.936  -1.297   4.140  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.130  -2.668   3.382  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.579  -0.418   1.696  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.008  -0.322   0.437  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.916   0.607   0.145  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.349   1.714   1.078  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.774   3.086   0.658  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.669   3.034   0.755  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.116   3.676   1.973  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.196   4.688   1.575  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.775   2.600   2.846  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.151   4.257   2.645  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.035   5.550   3.437  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.908   5.315   4.533  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.200   4.298   1.516  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.630   4.209   2.068  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.125   5.574   0.650  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.586   0.544  -1.197  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.365   1.446  -1.504  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.301  -0.644  -2.143  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.651  -1.096  -2.773  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.846  -1.095  -3.992  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.778  -1.542  -1.831  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.953  -0.570  -1.914  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.242  -2.949  -2.206  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.698  -1.791  -1.338  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.096  -2.950  -1.401  0.00  0.00           O+0
HETATM   48  H   UNK     0       3.978   2.160  -6.637  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.166   1.496  -8.069  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.915   0.771  -6.475  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.288   4.721  -7.212  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.308   3.986  -8.455  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.018   4.512  -6.912  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.011   3.172  -6.042  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.869   0.243  -6.069  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.703   0.927  -5.740  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.299   1.943  -3.575  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.770   1.118  -3.966  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.735  -1.729  -4.763  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.452  -2.317  -3.613  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.928  -1.203  -4.877  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.935   1.073  -1.859  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.039   1.321  -4.098  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.691  -0.293  -3.945  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.303   0.366  -2.384  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.244   4.279  -3.089  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.852   3.204  -2.938  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.509   3.978  -1.502  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.543   3.541  -2.054  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.679   1.925  -1.352  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.755   3.171  -0.504  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.000  -1.784  -1.994  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.447  -0.542  -0.842  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.108  -3.056   0.834  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.721  -3.096   0.119  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.469  -1.196   1.436  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.344  -3.987   4.029  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.373  -3.279   2.765  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.953  -4.267   2.347  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.934  -1.791   5.118  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.947  -0.927   3.941  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.263  -0.438   4.234  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.429  -1.871   3.317  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.045   1.477   2.103  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.445   1.742   1.085  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.011   3.268  -0.396  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.999   4.191   1.019  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.811   5.463   0.909  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.646   5.174   2.446  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.204   3.025   3.759  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.055   1.829   3.138  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.570   2.083   2.296  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.492   3.507   3.375  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.924   5.891   3.842  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.454   6.356   2.828  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.977   6.149   5.029  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.901   5.120   2.612  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.751   3.373   2.765  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.357   4.079   1.258  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.157   5.694   0.160  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.877   5.540  -0.147  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.322   6.476   1.239  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.407  -1.559  -0.801  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.345  -0.501  -2.934  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.661   0.439  -1.609  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.769  -0.891  -1.258  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.680  -2.972  -3.210  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.411  -3.661  -2.199  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.999  -3.308  -1.500  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   51   52   53                                             
CONECT    4    2    5   54                                                  
CONECT    5    6    4   55   56                                             
CONECT    6    7    5   57   58                                             
CONECT    7    8    9    6   40                                             
CONECT    8    7   59   60   61                                             
CONECT    9   10    7   15   62                                             
CONECT   10   11    9   63   64                                             
CONECT   11   10   12   65                                                  
CONECT   12   13   14   11                                                  
CONECT   13   12   66   67   68                                             
CONECT   14   12   69   70   71                                             
CONECT   15    9   16   72   73                                             
CONECT   16   24   17   46   15                                             
CONECT   17   18   16   74   75                                             
CONECT   18   23   17   19   76                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   77   78   79                                             
CONECT   21   19   80   81   82                                             
CONECT   22   19   83                                                       
CONECT   23   24   18                                                       
CONECT   24   16   25   23                                                  
CONECT   25   26   24   38                                                  
CONECT   26   27   25   84   85                                             
CONECT   27   26   35   28   86                                             
CONECT   28   29   27                                                       
CONECT   29   32   28   30   31                                             
CONECT   30   29   87   88   89                                             
CONECT   31   29   90   91   92                                             
CONECT   32   35   29   33   93                                             
CONECT   33   32   34   94   95                                             
CONECT   34   33   96                                                       
CONECT   35   27   32   36   37                                             
CONECT   36   35   97   98   99                                             
CONECT   37   35  100  101  102                                             
CONECT   38   40   39   25                                                  
CONECT   39   38                                                            
CONECT   40   38   46   41    7                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45  103                                             
CONECT   44   43  104  105  106                                             
CONECT   45   43  107  108  109                                             
CONECT   46   16   40   47                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   15                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   26                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  224    0
END

RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
    3.0454    1.7182   -7.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    2.6788   -6.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    4.0512   -7.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606    2.3886   -6.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    1.0657   -5.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.0280   -4.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801   -0.2251   -3.2268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1286   -1.4298   -4.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    0.1741   -2.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3482    0.5722   -3.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388    1.1080   -2.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443    2.3823   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815    3.5157   -2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    2.7726   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -0.9216   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890   -1.3886   -0.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂O₇

Average Mass

654.9290 Da

Monoisotopic Mass

654.44955 Da

IUPAC Name

(1S,3S,8R,9R,10S)-6-{[(2R,4S)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl}-3-(2-hydroxypropan-2-yl)-9-methyl-10-(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0^{1,5}]dodec-5-ene-7,12-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])C(O[C@]([H])(C([H])([H])C2=C3O[C@@]([H])(C([H])([H])[C@]33C(=O)[C@](C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])(C2=O)[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C3([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H62O7/c1-23(2)15-14-18-38(13)26(17-16-24(3)4)20-39-21-30(36(9,10)45)46-33(39)27(32(43)40(38,34(39)44)31(42)25(5)6)19-29-35(7,8)28(22-41)37(11,12)47-29/h15-16,25-26,28-30,41,45H,14,17-22H2,1-13H3/t26-,28+,29+,30-,38+,39-,40-/m0/s1

InChI Key

JTAANBDQXPMQPN-XMSARYDJSA-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, 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
Hypericum cohaerens	JEOL database	Liu, X., et al, J. Nat. Prod. 76, 1612 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Monoterpenoid
Cyclohexenone
Oxolane
Tertiary alcohol
Vinylogous ester
Ketone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.81	ALOGPS
logP	7.47	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	189.04 m³·mol⁻¹	ChemAxon
Polarizability	75.3 Å³	ChemAxon
Number of Rings	4	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

30818461

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73350740

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, X., et al. (2013). Liu, X., et al, J. Nat. Prod. 76, 1612 (2013). J. Nat. Prod..

Showing NP-Card for hypercohin D (NP0043623)

MOL for NP0043623 (hypercohin D)

3D MOL for NP0043623 (hypercohin D)

3D SDF for NP0043623 (hypercohin D)

3D-SDF for NP0043623 (hypercohin D)

PDB for NP0043623 (hypercohin D)

3D PDB for NP0043623 (hypercohin D)

SMILES for NP0043623 (hypercohin D)

INCHI for NP0043623 (hypercohin D)

Structure for NP0043623 (hypercohin D)

3D Structure for NP0043623 (hypercohin D)