NP-MRD: Showing NP-Card for axistatin 1 (NP0043280)

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Record Information

Version

2.0

Created at

2021-06-21 00:43:59 UTC

Updated at

2021-06-30 00:18:52 UTC

NP-MRD ID

NP0043280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

axistatin 1

Provided By

JEOL Database JEOL Logo

Description

Axistatin 1 belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. axistatin 1 is found in Agelas axifera. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on Axistatin 1 (PMID: 27466641) (PMID: 23410078) (PMID: 27253005) (PMID: 26389468).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102443D          

 73 75  0  0  0  0            999 V2000
   -3.0588    2.1787    2.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    2.4409    1.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    1.7361    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397    0.8038    1.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275    0.0994    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6013    0.2496   -0.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372    1.2199   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5895    1.3953   -2.5401 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9808    2.0030   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    3.0169   -1.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    4.3072   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    5.2116   -1.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    2.6246   -2.8591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3110    2.1935   -2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    0.9403   -2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.3150   -2.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5974    2.7033    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2863   -0.6331   -2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909   -2.2242   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -0.9994   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812   -2.0378    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459   -0.3163    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933   -1.1453    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -3.2963    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -4.0768   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  5  6  2  0  0  0  0
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 25 24  1  0  0  0  0
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  3  2  1  0  0  0  0
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  5 37  1  0  0  0  0
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  2 36  1  0  0  0  0
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 28 65  1  0  0  0  0
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 28 67  1  0  0  0  0
M  END

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
   -3.0588    2.1787    2.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    2.4409    1.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    1.7361    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397    0.8038    1.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
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 29 68  1  0
 31 71  1  0
 31 72  1  0
 24 60  1  0
 24 61  1  0
 23 58  1  0
 23 59  1  0
 21 54  1  6
 26 62  1  0
 26 63  1  0
 26 64  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 18 49  1  0
 18 50  1  0
 17 47  1  0
 17 48  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 14 43  1  0
 13 41  1  0
 13 42  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
M  END


  Mrv1652306212102443D          

 73 75  0  0  0  0            999 V2000
   -3.0588    2.1787    2.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    2.4409    1.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    1.7361    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397    0.8038    1.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275    0.0994    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6013    0.2496   -0.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372    1.2199   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5895    1.3953   -2.5401 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9808    2.0030   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    3.0169   -1.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    4.3072   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    5.2116   -1.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    2.6246   -2.8591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3110    2.1935   -2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    0.9403   -2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.3150   -2.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    0.7237   -1.9712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2729    0.2679   -0.5078 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1694    0.2350    0.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9592   -0.3062    1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    1.6878    0.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9536    2.7109    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    1.6767    0.7218 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1120    0.8609   -0.1885 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6784   -0.6144   -0.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5339   -1.1518   -1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -1.5366    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -1.2415    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -2.6416    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -3.0730    0.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6974   -2.1451   -0.9226 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1464   -0.6727   -0.7577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8676    2.3926    3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    2.8272    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    1.1414    2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    2.6525    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901   -0.6690    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3538    0.7589   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770    2.3442   -2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605    4.4790   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    3.4879   -3.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    1.8532   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324    3.0320   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -0.8320   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -0.9924   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -0.1317   -2.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    1.6490   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -0.0203   -2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.9046    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -0.7290   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -0.3829    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -1.2865    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.3390    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.0804   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    2.4553    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    2.8171    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    3.7016    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    1.3052    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    2.7033    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    0.9291    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    1.3567   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.6331   -2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909   -2.2242   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -0.9994   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812   -2.0378    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459   -0.3163    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933   -1.1453    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -3.2963    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -4.0768   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -3.1848    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -2.5425   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -2.2257   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.2394   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  6  2  0  0  0  0
 32 19  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 19  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  6  0  0  0
 30 29  1  0  0  0  0
 19 20  1  1  0  0  0
  3  4  2  0  0  0  0
 19 18  1  0  0  0  0
  6  7  1  0  0  0  0
 18 17  1  0  0  0  0
  7  9  2  0  0  0  0
 17 15  1  0  0  0  0
  9  3  1  0  0  0  0
 15 16  1  0  0  0  0
 30 31  1  0  0  0  0
 15 14  2  0  0  0  0
 29 27  2  0  0  0  0
 14 13  1  0  0  0  0
 13 10  1  0  0  0  0
 27 25  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 32 31  1  0  0  0  0
 32 25  1  0  0  0  0
 11 12  2  0  0  0  0
  7  8  1  0  0  0  0
 11 40  1  0  0  0  0
  4  5  1  0  0  0  0
 27 28  1  0  0  0  0
  3  2  1  0  0  0  0
 32 73  1  6  0  0  0
  5 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  2 36  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
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 29 68  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 24 60  1  0  0  0  0
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 23 59  1  0  0  0  0
 21 54  1  6  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 20 51  1  0  0  0  0
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 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 14 43  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C1=C(N(C([H])=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=C([H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])[H])C([H])([H])[H])C(=NC([H])=N1)N([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H41N5O/c1-18(12-15-31(17-32)22-23(27)29-16-30-24(22)28-6)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h8,12,16-17,20-21H,7,9-11,13-15H2,1-6H3,(H3,27,28,29,30)/b18-12+/t20-,21-,25+,26-/m0/s1

> <INCHI_KEY>
SGKIRYPVJGUSPZ-FGTPADRVSA-N

> <FORMULA>
C26H41N5O

> <MOLECULAR_WEIGHT>
439.648

> <EXACT_MASS>
439.33111096

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.33304927886087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2E)-5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
4.555534262

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.886602323686564

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.791683369801543

> <JCHEM_PKA_STRONGEST_BASIC>
6.744231032188536

> <JCHEM_POLAR_SURFACE_AREA>
84.13999999999999

> <JCHEM_REFRACTIVITY>
136.5969

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2E)-5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
   -3.0588    2.1787    2.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    2.4409    1.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    1.7361    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397    0.8038    1.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275    0.0994    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6013    0.2496   -0.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372    1.2199   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5895    1.3953   -2.5401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808    2.0030   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    3.0169   -1.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    4.3072   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    5.2116   -1.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    2.6246   -2.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    2.1935   -2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    0.9403   -2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.3150   -2.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    0.7237   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    0.2679   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    0.2350    0.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9592   -0.3062    1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    1.6878    0.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9536    2.7109    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    1.6767    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    0.8609   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -0.6144   -0.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5339   -1.1518   -1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -1.5366    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -1.2415    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -2.6416    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -3.0730    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -2.1451   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -0.6727   -0.7577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8676    2.3926    3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5901   -0.6690    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6612    3.4879   -3.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    1.8532   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324    3.0320   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -0.8320   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -0.9924   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -0.1317   -2.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    1.6490   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -0.0203   -2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.9046    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -0.7290   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -0.3829    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -1.2865    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.3390    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.0804   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    2.4553    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    2.8171    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    3.7016    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    1.3052    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    2.7033    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    0.9291    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    1.3567   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.6331   -2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909   -2.2242   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -0.9994   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812   -2.0378    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459   -0.3163    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933   -1.1453    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -3.2963    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -4.0768   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -3.1848    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -2.5425   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -2.2257   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.2394   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  5  6  2  0
 32 19  1  0
 25 24  1  0
 24 23  1  0
 23 21  1  0
 21 19  1  0
  9 10  1  0
 25 26  1  6
 30 29  1  0
 19 20  1  1
  3  4  2  0
 19 18  1  0
  6  7  1  0
 18 17  1  0
  7  9  2  0
 17 15  1  0
  9  3  1  0
 15 16  1  0
 30 31  1  0
 15 14  2  0
 29 27  2  0
 14 13  1  0
 13 10  1  0
 27 25  1  0
 10 11  1  0
 21 22  1  0
 32 31  1  0
 32 25  1  0
 11 12  2  0
  7  8  1  0
 11 40  1  0
  4  5  1  0
 27 28  1  0
  3  2  1  0
 32 73  1  6
  5 37  1  0
  8 38  1  0
  8 39  1  0
  2 36  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 30 69  1  0
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 22 55  1  0
 22 56  1  0
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 28 65  1  0
 28 66  1  0
 28 67  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      -3.059   2.179   2.389  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.466   2.441   1.028  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.545   1.736   0.494  0.00  0.00           C+0
HETATM    4  N   UNK     0      -5.140   0.804   1.259  0.00  0.00           N+0
HETATM    5  C   UNK     0      -6.128   0.099   0.693  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.601   0.250  -0.550  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.037   1.220  -1.281  0.00  0.00           C+0
HETATM    8  N   UNK     0      -6.590   1.395  -2.540  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.981   2.003  -0.812  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.373   3.017  -1.619  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.234   4.307  -1.141  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.621   5.212  -1.697  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.714   2.625  -2.859  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.311   2.193  -2.522  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.833   0.940  -2.376  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.642  -0.315  -2.570  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.385   0.724  -1.971  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.273   0.268  -0.508  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.169   0.235   0.121  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.959  -0.306   1.558  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.772   1.688   0.188  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.954   2.711   0.990  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.210   1.677   0.722  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.112   0.861  -0.189  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.678  -0.614  -0.378  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.534  -1.152  -1.563  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.991  -1.537   0.807  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.192  -1.242   1.668  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.257  -2.642   1.041  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.072  -3.073   0.234  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.697  -2.145  -0.923  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.146  -0.673  -0.758  0.00  0.00           C+0
HETATM   33  H   UNK     0      -3.868   2.393   3.095  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.215   2.827   2.645  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.730   1.141   2.513  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.730   2.652   0.362  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.590  -0.669   1.303  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.354   0.759  -2.730  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.677   2.344  -2.876  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.761   4.479  -0.186  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.661   3.488  -3.533  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.272   1.853  -3.390  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.632   3.032  -2.360  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.781  -0.832  -1.615  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.125  -0.992  -3.258  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.633  -0.132  -2.990  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.179   1.649  -2.126  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.058  -0.020  -2.643  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.918   0.905   0.110  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.723  -0.729  -0.421  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.886  -0.383   2.128  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.477  -1.287   1.554  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.286   0.339   2.134  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.824   2.080  -0.835  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.899   2.455   2.052  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.063   2.817   0.602  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.418   3.702   0.923  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.254   1.305   1.750  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.597   2.703   0.754  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.144   0.929   0.174  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.124   1.357  -1.170  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.286  -0.633  -2.497  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.391  -2.224  -1.735  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.605  -0.999  -1.381  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.381  -2.038   2.397  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.046  -0.316   2.233  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.093  -1.145   1.056  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.516  -3.296   1.871  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.263  -4.077  -0.165  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.216  -3.185   0.908  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.165  -2.543  -1.834  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.625  -2.226  -1.122  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.092  -0.239  -1.767  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   36                                                  
CONECT    3    4    9    2                                                  
CONECT    4    3    5                                                       
CONECT    5    6    4   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    9    8                                                  
CONECT    8    7   38   39                                                  
CONECT    9   10    7    3                                                  
CONECT   10    9   13   11                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11                                                            
CONECT   13   14   10   41   42                                             
CONECT   14   15   13   43                                                  
CONECT   15   17   16   14                                                  
CONECT   16   15   44   45   46                                             
CONECT   17   18   15   47   48                                             
CONECT   18   19   17   49   50                                             
CONECT   19   32   21   20   18                                             
CONECT   20   19   51   52   53                                             
CONECT   21   23   19   22   54                                             
CONECT   22   21   55   56   57                                             
CONECT   23   24   21   58   59                                             
CONECT   24   25   23   60   61                                             
CONECT   25   24   26   27   32                                             
CONECT   26   25   62   63   64                                             
CONECT   27   29   25   28                                                  
CONECT   28   27   65   66   67                                             
CONECT   29   30   27   68                                                  
CONECT   30   29   31   69   70                                             
CONECT   31   30   32   71   72                                             
CONECT   32   19   31   25   73                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    5                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40   11                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END

RDKit          3D

73 75  0  0  0  0  0  0  0  0999 V2000
   -3.0588    2.1787    2.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    2.4409    1.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    1.7361    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397    0.8038    1.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275    0.0994    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6013    0.2496   -0.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372    1.2199   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5895    1.3953   -2.5401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808    2.0030   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    3.0169   -1.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    4.3072   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    5.2116   -1.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    2.6246   -2.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    2.1935   -2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    0.9403   -2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.3150   -2.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    0.7237   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    0.2679   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    0.2350    0.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9592   -0.3062    1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    1.6878    0.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9536    2.7109    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    1.6767    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    0.8609   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -0.6144   -0.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5339   -1.1518   -1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -1.5366    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -1.2415    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -2.6416    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -3.0730    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -2.1451   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -0.6727   -0.7577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8676    2.3926    3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    2.8272    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    1.1414    2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    2.6525    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901   -0.6690    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3538    0.7589   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770    2.3442   -2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605    4.4790   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    3.4879   -3.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    1.8532   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324    3.0320   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -0.8320   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -0.9924   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -0.1317   -2.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    1.6490   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -0.0203   -2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.9046    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -0.7290   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -0.3829    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -1.2865    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.3390    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.0804   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    2.4553    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    2.8171    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    3.7016    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    1.3052    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    2.7033    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    0.9291    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    1.3567   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.6331   -2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909   -2.2242   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -0.9994   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812   -2.0378    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459   -0.3163    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933   -1.1453    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -3.2963    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -4.0768   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -3.1848    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -2.5425   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -2.2257   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.2394   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  5  6  2  0
 32 19  1  0
 25 24  1  0
 24 23  1  0
 23 21  1  0
 21 19  1  0
  9 10  1  0
 25 26  1  6
 30 29  1  0
 19 20  1  1
  3  4  2  0
 19 18  1  0
  6  7  1  0
 18 17  1  0
  7  9  2  0
 17 15  1  0
  9  3  1  0
 15 16  1  0
 30 31  1  0
 15 14  2  0
 29 27  2  0
 14 13  1  0
 13 10  1  0
 27 25  1  0
 10 11  1  0
 21 22  1  0
 32 31  1  0
 32 25  1  0
 11 12  2  0
  7  8  1  0
 11 40  1  0
  4  5  1  0
 27 28  1  0
  3  2  1  0
 32 73  1  6
  5 37  1  0
  8 38  1  0
  8 39  1  0
  2 36  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 30 69  1  0
 30 70  1  0
 29 68  1  0
 31 71  1  0
 31 72  1  0
 24 60  1  0
 24 61  1  0
 23 58  1  0
 23 59  1  0
 21 54  1  6
 26 62  1  0
 26 63  1  0
 26 64  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 18 49  1  0
 18 50  1  0
 17 47  1  0
 17 48  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 14 43  1  0
 13 41  1  0
 13 42  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₁N₅O

Average Mass

439.6480 Da

Monoisotopic Mass

439.33111 Da

IUPAC Name

N-[(2E)-5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide

Traditional Name

N-[(2E)-5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide

CAS Registry Number

Not Available

SMILES

[H]N([H])C1=C(N(C([H])=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=C([H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])[H])C([H])([H])[H])C(=NC([H])=N1)N([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H41N5O/c1-18(12-15-31(17-32)22-23(27)29-16-30-24(22)28-6)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h8,12,16-17,20-21H,7,9-11,13-15H2,1-6H3,(H3,27,28,29,30)/b18-12+/t20-,21-,25+,26-/m0/s1

InChI Key

SGKIRYPVJGUSPZ-FGTPADRVSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agelas axifera	JEOL database	Pettit, G. R., et al, J. Nat. Prod. 76, 420 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Aminopyrimidine
Pyrimidine
Imidolactam
Tertiary carboxylic acid amide
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
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	5.37	ALOGPS
logP	4.56	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	19.79	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.6 m³·mol⁻¹	ChemAxon
Polarizability	50.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

28945551

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71658786

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Pettit GR, Tang Y, Zhang Q, Bourne GT, Arm CA, Leet JE, Knight JC, Pettit RK, Chapuis JC, Doubek DL, Ward FJ, Weber C, Hooper JN: Isolation and structures of axistatins 1-3 from the Republic of Palau marine sponge Agelas axifera Hentschel . J Nat Prod. 2013 Mar 22;76(3):420-4. doi: 10.1021/np300828y. Epub 2013 Feb 14. [PubMed:23410078 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468 ]
Pettit, G. R., et al. (2013). Pettit, G. R., et al, J. Nat. Prod. 76, 420 (2013). J. Nat. Prod..

Showing NP-Card for axistatin 1 (NP0043280)

MOL for NP0043280 (axistatin 1)

3D MOL for NP0043280 (axistatin 1)

3D SDF for NP0043280 (axistatin 1)

3D-SDF for NP0043280 (axistatin 1)

PDB for NP0043280 (axistatin 1)

3D PDB for NP0043280 (axistatin 1)

SMILES for NP0043280 (axistatin 1)

INCHI for NP0043280 (axistatin 1)

Structure for NP0043280 (axistatin 1)

3D Structure for NP0043280 (axistatin 1)