NP-MRD: Showing NP-Card for agelasine T (NP0041795)

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Record Information

Version

2.0

Created at

2021-06-20 23:37:15 UTC

Updated at

2021-06-30 00:16:31 UTC

NP-MRD ID

NP0041795

Secondary Accession Numbers

None

Natural Product Identification

Common Name

agelasine T

Provided By

JEOL Database JEOL Logo

Description

Agelasine T belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. agelasine T is found in Agelas sp. agelasine T was first documented in 2012 (Kubota, T., et al.). Based on a literature review a small amount of articles have been published on Agelasine T.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101373D          

 74 77  0  0  0  0            999 V2000
    0.5738   -1.2153   -3.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.8395   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -0.5770   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -0.5463   -2.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2503    0.5059   -2.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    0.3930   -1.1946 C   0  3  0  0  0  3  0  0  0  0  0  0
    5.9510    1.5856   -0.9785 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    1.9375   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    2.5492   -1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221    3.8492   -1.8763 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    4.4767   -2.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    3.9414   -3.3700 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    2.6275   -3.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    2.1268   -3.8915 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    1.8614   -2.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.8021   -1.3694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2088   -0.4256    0.1141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5774   -0.3719    0.8656 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1843    1.8945   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    1.7868    1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    1.1389    1.8298 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0587   -1.1729    2.7904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4052   -2.1879    3.9383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7592   -1.8533    5.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0106   -3.6165    3.4912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5904   -3.7314    2.9584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3226   -2.7437    1.8240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6002   -1.2559    2.1945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5013   -0.7780    3.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -0.4278   -4.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4693   -1.3800   -4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.3432   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -1.5141   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -0.4198   -3.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441   -0.5443   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9158    2.2899   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    1.0745    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    2.7258    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    5.5374   -2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    2.8377   -4.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.4780   -3.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -1.7951   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821   -0.1027   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -1.1618    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    0.5370    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -0.8237    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    2.8986   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    2.0502   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    1.3954   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    2.7006    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    0.7967    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    2.1702    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819    0.3341    3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    0.7238    3.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -1.4807    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -1.9739    5.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -2.5209    6.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -0.8305    5.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176   -3.0337    4.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4886   -2.3507    3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947   -1.2879    4.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -4.3241    4.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952   -3.9500    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -3.5990    3.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -4.7503    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -3.0273    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -2.8822    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -1.5408    3.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    0.1098    3.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -0.5337    2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  5  1  0  0  0  0
  5  6  1  0  0  0  0
 18 17  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  1  0  0  0  0
 31 30  1  0  0  0  0
  7  9  1  0  0  0  0
 30 29  1  0  0  0  0
 13 15  2  0  0  0  0
 24 25  1  0  0  0  0
 13 14  1  0  0  0  0
 25 28  1  0  0  0  0
 29 28  1  0  0  0  0
 16  2  1  0  0  0  0
  9 15  1  0  0  0  0
  5  4  1  0  0  0  0
 31 24  1  0  0  0  0
  2  1  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  9 10  2  0  0  0  0
 18 50  1  6  0  0  0
 11 12  2  0  0  0  0
 19 20  1  0  0  0  0
 25 26  1  1  0  0  0
 31 18  1  0  0  0  0
  7  8  1  0  0  0  0
 24 23  1  0  0  0  0
  6 39  1  0  0  0  0
 23 22  1  0  0  0  0
 25 27  1  0  0  0  0
 22 19  1  0  0  0  0
 24 59  1  6  0  0  0
 18 19  1  0  0  0  0
 19 21  1  1  0  0  0
 12 13  1  0  0  0  0
 31 32  1  1  0  0  0
 11 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 21 54  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
M  CHG  1   6   1
M  END

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
    0.5738   -1.2153   -3.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.8395   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -0.5770   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -0.5463   -2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3219    0.3930   -1.1946 C   0  0  0  0  0  3  0  0  0  0  0  0
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    5.2510    2.5492   -1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0915    1.7868    1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 19  1  0
 24 59  1  6
 18 19  1  0
 19 21  1  1
 12 13  1  0
 31 32  1  1
 11 43  1  0
 14 44  1  0
 14 45  1  0
  4 37  1  0
  4 38  1  0
 23 57  1  0
 23 58  1  0
 22 55  1  0
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 30 70  1  0
 30 71  1  0
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 28 67  1  0
 16 46  1  0
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  1 33  1  0
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 26 61  1  0
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  8 40  1  0
  8 41  1  0
  8 42  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 21 54  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  CHG  1   6   1
M  END


  Mrv1652306212101373D          

 74 77  0  0  0  0            999 V2000
    0.5738   -1.2153   -3.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.8395   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -0.5770   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -0.5463   -2.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2503    0.5059   -2.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    0.3930   -1.1946 C   0  3  0  0  0  3  0  0  0  0  0  0
    5.9510    1.5856   -0.9785 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    1.9375   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    2.5492   -1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221    3.8492   -1.8763 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    4.4767   -2.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    3.9414   -3.3700 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    2.6275   -3.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    2.1268   -3.8915 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    1.8614   -2.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.8021   -1.3694 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5904   -3.7314    2.9584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3226   -2.7437    1.8240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6002   -1.2559    2.1945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5013   -0.7780    3.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -0.4278   -4.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -2.1463   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -1.3800   -4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9015   -1.5141   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -0.4198   -3.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9158    2.2899   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    1.0745    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    2.7258    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    5.5374   -2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3086    0.5370    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -0.8237    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6589    2.1702    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819    0.3341    3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    0.7238    3.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -1.4807    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -1.9739    5.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2846   -2.8822    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4321   -0.5337    2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
 31 30  1  0  0  0  0
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 16  2  1  0  0  0  0
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 31 24  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 12  2  0  0  0  0
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  7  8  1  0  0  0  0
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 21 54  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
NP0041795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])N1[C+]([H])N(C2=NC([H])=NC(N([H])[H])=C12)C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N5O/c1-18(11-15-31-17-30(6)23-21(31)22(27)28-16-29-23)8-9-20-25(4)13-7-12-24(2,3)19(25)10-14-26(20,5)32/h11,16-17,19-20,32H,7-10,12-15H2,1-6H3,(H2,27,28,29)/q+1/b18-11+/t19-,20+,25-,26-/m1/s1

> <INCHI_KEY>
SWWWXDNTHIAEDD-TVCMIXGLSA-N

> <FORMULA>
C26H42N5O

> <MOLECULAR_WEIGHT>
440.655

> <EXACT_MASS>
440.338387413

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.977813770328744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2E)-5-[(1S,2R,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methyl-8,9-dihydro-7H-purin-8-ylium

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
1.4907899039999997

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.706900728397674

> <JCHEM_PKA_STRONGEST_BASIC>
6.0675145078446

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
135.64309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2E)-5-[(1S,2R,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methyl-8H-purin-8-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
    0.5738   -1.2153   -3.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.8395   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -0.5770   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3219    0.3930   -1.1946 C   0  0  0  0  0  3  0  0  0  0  0  0
    5.9510    1.5856   -0.9785 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5811    2.8986   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    2.0502   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    1.3954   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    2.7006    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    0.7967    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    2.1702    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819    0.3341    3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    0.7238    3.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -1.4807    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -1.9739    5.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -2.5209    6.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -0.8305    5.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176   -3.0337    4.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4886   -2.3507    3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947   -1.2879    4.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -4.3241    4.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952   -3.9500    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -3.5990    3.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -4.7503    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -3.0273    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -2.8822    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -1.5408    3.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    0.1098    3.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -0.5337    2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  5  1  0
  5  6  1  0
 18 17  1  0
 16 17  1  0
  6  7  1  0
 31 30  1  0
  7  9  1  0
 30 29  1  0
 13 15  2  0
 24 25  1  0
 13 14  1  0
 25 28  1  0
 29 28  1  0
 16  2  1  0
  9 15  1  0
  5  4  1  0
 31 24  1  0
  2  1  1  0
 10 11  1  0
  2  3  2  0
  3  4  1  0
  9 10  2  0
 18 50  1  6
 11 12  2  0
 19 20  1  0
 25 26  1  1
 31 18  1  0
  7  8  1  0
 24 23  1  0
  6 39  1  0
 23 22  1  0
 25 27  1  0
 22 19  1  0
 24 59  1  6
 18 19  1  0
 19 21  1  1
 12 13  1  0
 31 32  1  1
 11 43  1  0
 14 44  1  0
 14 45  1  0
  4 37  1  0
  4 38  1  0
 23 57  1  0
 23 58  1  0
 22 55  1  0
 22 56  1  0
 17 48  1  0
 17 49  1  0
 30 70  1  0
 30 71  1  0
 29 68  1  0
 29 69  1  0
 28 66  1  0
 28 67  1  0
 16 46  1  0
 16 47  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 21 54  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  CHG  1   6   1
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       0.574  -1.215  -3.671  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.872  -0.840  -2.240  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.115  -0.577  -1.782  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.403  -0.546  -2.563  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.250   0.506  -2.050  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.322   0.393  -1.195  0.00  0.00           C+1
HETATM    7  N   UNK     0       5.951   1.586  -0.979  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.110   1.938  -0.216  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.251   2.549  -1.754  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.522   3.849  -1.876  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.674   4.477  -2.703  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.623   3.941  -3.370  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.380   2.628  -3.195  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.296   2.127  -3.892  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.193   1.861  -2.400  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.379  -0.802  -1.369  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.209  -0.426   0.114  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.577  -0.372   0.866  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.053   1.102   1.108  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.184   1.895  -0.202  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.091   1.787   1.914  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.410   1.139   1.830  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.458   0.283   3.093  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.059  -1.173   2.790  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.405  -2.188   3.938  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.759  -1.853   5.295  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.938  -2.211   4.181  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.011  -3.616   3.491  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.590  -3.731   2.958  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.323  -2.744   1.824  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.600  -1.256   2.195  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.501  -0.778   3.178  0.00  0.00           C+0
HETATM   33  H   UNK     0      -0.016  -0.428  -4.151  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.003  -2.146  -3.704  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.469  -1.380  -4.274  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.253  -0.343  -0.728  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.902  -1.514  -2.428  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.254  -0.420  -3.639  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.644  -0.544  -0.758  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.916   2.290  -0.869  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.488   1.075   0.343  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.879   2.726   0.509  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.844   5.537  -2.857  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.825   2.838  -4.436  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.710   1.478  -3.385  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.846  -1.795  -1.414  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.082  -0.103  -1.836  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.463  -1.162   0.564  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.309   0.537   0.196  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.329  -0.824   0.200  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.581   2.899  -0.010  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.213   2.050  -0.683  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.855   1.395  -0.909  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.397   2.701   2.046  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.199   0.797   1.147  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.659   2.170   2.111  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.482   0.334   3.476  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.824   0.724   3.868  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.717  -1.481   1.960  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.677  -1.974   5.298  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.139  -2.521   6.079  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.987  -0.831   5.611  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.218  -3.034   4.850  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.489  -2.351   3.244  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.295  -1.288   4.648  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.140  -4.324   4.320  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.695  -3.950   2.699  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.869  -3.599   3.770  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.434  -4.750   2.583  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.949  -3.027   0.968  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.285  -2.882   1.503  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.227  -1.541   3.908  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.791   0.110   3.743  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.432  -0.534   2.662  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2   16    1    3                                                  
CONECT    3    2    4   36                                                  
CONECT    4    5    3   37   38                                             
CONECT    5   15    6    4                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7   40   41   42                                             
CONECT    9    7   15   10                                                  
CONECT   10   11    9                                                       
CONECT   11   10   12   43                                                  
CONECT   12   11   13                                                       
CONECT   13   15   14   12                                                  
CONECT   14   13   44   45                                                  
CONECT   15    5   13    9                                                  
CONECT   16   17    2   46   47                                             
CONECT   17   18   16   48   49                                             
CONECT   18   17   50   31   19                                             
CONECT   19   20   22   18   21                                             
CONECT   20   19   51   52   53                                             
CONECT   21   19   54                                                       
CONECT   22   23   19   55   56                                             
CONECT   23   24   22   57   58                                             
CONECT   24   25   31   23   59                                             
CONECT   25   24   28   26   27                                             
CONECT   26   25   60   61   62                                             
CONECT   27   25   63   64   65                                             
CONECT   28   25   29   66   67                                             
CONECT   29   30   28   68   69                                             
CONECT   30   31   29   70   71                                             
CONECT   31   30   24   18   32                                             
CONECT   32   31   72   73   74                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43   11                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

RDKit          3D

74 77  0  0  0  0  0  0  0  0999 V2000
    0.5738   -1.2153   -3.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.8395   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -0.5770   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -0.5463   -2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2503    0.5059   -2.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    0.3930   -1.1946 C   0  0  0  0  0  3  0  0  0  0  0  0
    5.9510    1.5856   -0.9785 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    1.9375   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    2.5492   -1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221    3.8492   -1.8763 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    4.4767   -2.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    3.9414   -3.3700 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    2.6275   -3.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    2.1268   -3.8915 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.8614   -2.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.8021   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -0.4256    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -0.3719    0.8656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0528    1.1018    1.1083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1843    1.8945   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    1.7868    1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    1.1389    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580    0.2834    3.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.1729    2.7904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4052   -2.1879    3.9383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7592   -1.8533    5.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382   -2.2111    4.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -3.6165    3.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -3.7314    2.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -2.7437    1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002   -1.2559    2.1945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5013   -0.7780    3.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -0.4278   -4.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -2.1463   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -1.3800   -4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.3432   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -1.5141   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -0.4198   -3.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441   -0.5443   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9158    2.2899   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    1.0745    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    2.7258    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    5.5374   -2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    2.8377   -4.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.4780   -3.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -1.7951   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821   -0.1027   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -1.1618    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    0.5370    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -0.8237    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    2.8986   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    2.0502   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    1.3954   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    2.7006    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    0.7967    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    2.1702    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819    0.3341    3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    0.7238    3.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -1.4807    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -1.9739    5.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -2.5209    6.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -0.8305    5.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176   -3.0337    4.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4886   -2.3507    3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947   -1.2879    4.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -4.3241    4.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952   -3.9500    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -3.5990    3.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -4.7503    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -3.0273    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -2.8822    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -1.5408    3.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    0.1098    3.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -0.5337    2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  5  1  0
  5  6  1  0
 18 17  1  0
 16 17  1  0
  6  7  1  0
 31 30  1  0
  7  9  1  0
 30 29  1  0
 13 15  2  0
 24 25  1  0
 13 14  1  0
 25 28  1  0
 29 28  1  0
 16  2  1  0
  9 15  1  0
  5  4  1  0
 31 24  1  0
  2  1  1  0
 10 11  1  0
  2  3  2  0
  3  4  1  0
  9 10  2  0
 18 50  1  6
 11 12  2  0
 19 20  1  0
 25 26  1  1
 31 18  1  0
  7  8  1  0
 24 23  1  0
  6 39  1  0
 23 22  1  0
 25 27  1  0
 22 19  1  0
 24 59  1  6
 18 19  1  0
 19 21  1  1
 12 13  1  0
 31 32  1  1
 11 43  1  0
 14 44  1  0
 14 45  1  0
  4 37  1  0
  4 38  1  0
 23 57  1  0
 23 58  1  0
 22 55  1  0
 22 56  1  0
 17 48  1  0
 17 49  1  0
 30 70  1  0
 30 71  1  0
 29 68  1  0
 29 69  1  0
 28 66  1  0
 28 67  1  0
 16 46  1  0
 16 47  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 21 54  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  CHG  1   6   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂N₅O

Average Mass

440.6550 Da

Monoisotopic Mass

440.33839 Da

IUPAC Name

7-[(2E)-5-[(1S,2R,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methyl-8,9-dihydro-7H-purin-8-ylium

Traditional Name

7-[(2E)-5-[(1S,2R,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methyl-8H-purin-8-ylium

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])N1[C+]([H])N(C2=NC([H])=NC(N([H])[H])=C12)C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C26H42N5O/c1-18(11-15-31-17-30(6)23-21(31)22(27)28-16-29-23)8-9-20-25(4)13-7-12-24(2,3)19(25)10-14-26(20,5)32/h11,16-17,19-20,32H,7-10,12-15H2,1-6H3,(H2,27,28,29)/q+1/b18-11+/t19-,20+,25-,26-/m1/s1

InChI Key

SWWWXDNTHIAEDD-TVCMIXGLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Agelas sp.	JEOL database	Kubota, T., et al, Tetrahedron 68, 9738 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Labdane diterpenoid
6-aminopurine
Purine
Imidazopyrimidine
Aminopyrimidine
Imidolactam
Pyrimidine
N-substituted imidazole
Heteroaromatic compound
Tertiary alcohol
Imidazole
Cyclic alcohol
Azole
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Organic cation
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	5.46	ALOGPS
logP	1.49	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	19.71	ChemAxon
pKa (Strongest Basic)	6.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.64 m³·mol⁻¹	ChemAxon
Polarizability	51.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

29215202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71481116

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kubota, T., et al. (2012). Kubota, T., et al, Tetrahedron 68, 9738 (2012). Tetrahedron.

Showing NP-Card for agelasine T (NP0041795)

MOL for NP0041795 (agelasine T)

3D MOL for NP0041795 (agelasine T)

3D SDF for NP0041795 (agelasine T)

3D-SDF for NP0041795 (agelasine T)

PDB for NP0041795 (agelasine T)

3D PDB for NP0041795 (agelasine T)

SMILES for NP0041795 (agelasine T)

INCHI for NP0041795 (agelasine T)

Structure for NP0041795 (agelasine T)

3D Structure for NP0041795 (agelasine T)