NP-MRD: Showing NP-Card for hookerianamide J (NP0034048)

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Record Information

Version

2.0

Created at

2021-06-20 17:53:28 UTC

Updated at

2021-06-30 00:04:11 UTC

NP-MRD ID

NP0034048

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hookerianamide J

Provided By

JEOL Database JEOL Logo

Description

Hookerianamide J belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. hookerianamide J is found in Sarcococca hookeriana. hookerianamide J was first documented in 2021 (PMID: 33897801). Based on a literature review very few articles have been published on hookerianamide J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119533D          

 78 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -1.6982   -1.8878    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -4.0065    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -4.2056    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 18  2  0
 18 16  1  0
 29 28  1  0
  8  7  1  0
 28 27  1  0
 31 32  1  0
 13 27  1  0
 11 12  1  6
 31 30  1  0
 27 71  1  6
 11 10  1  0
 16 17  1  6
 11 30  1  0
 30 76  1  1
 13 14  1  0
 13 49  1  1
 27 26  1  0
 26 70  1  1
 16 15  1  0
 19 21  1  0
 15 14  1  0
  7  5  1  0
 16 26  1  0
  5  4  1  0
  9  8  1  0
  4  2  2  3
  9 10  1  0
  2  1  1  0
  8 31  1  0
  5  6  2  0
 11 13  1  0
  2  3  1  0
 30 29  1  0
 21 22  1  0
 26 25  1  0
 21 23  1  0
 25 24  1  0
 19 20  1  0
 19 18  1  0
  9 42  1  0
  9 43  1  0
  8 41  1  1
 31 77  1  1
 10 44  1  0
 10 45  1  0
 29 74  1  0
 29 75  1  0
 28 72  1  0
 28 73  1  0
 15 52  1  0
 15 53  1  0
 14 50  1  0
 14 51  1  0
 25 68  1  0
 25 69  1  0
 24 67  1  0
  7 40  1  0
 32 78  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  1
  4 39  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END


  Mrv1652306202119533D          

 78 81  0  0  0  0            999 V2000
    2.8249   -3.9590    5.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -5.3209    5.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -6.3396    5.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -5.6742    4.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -4.7871    3.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -5.1324    3.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -3.6397    3.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -2.6523    2.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0906   -1.2840    2.5345 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2738   -0.2186    1.7986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0792   -0.6025    0.3353 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2255   -0.5837   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    0.4116   -0.2640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6944    1.9029   -0.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7080    2.8665   -0.8676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0686    2.4240   -2.2932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8323    2.5375   -3.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    3.0814   -2.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    4.5616   -2.8484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9517    4.9558   -3.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    5.3780   -3.3791 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3939    5.4263   -4.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    6.7271   -2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    2.1473   -3.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    0.7662   -3.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6417    0.9897   -2.1752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6079   -0.0284   -1.6868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1814   -1.4520   -1.6615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2165   -2.4590   -1.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7738   -2.0078    0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0205   -3.1046    1.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1875   -3.4751    0.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -4.0502    6.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -3.3125    5.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -3.4585    5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -6.4809    6.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -7.3159    5.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -6.0043    5.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -6.7046    4.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557   -3.4820    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205   -2.5735    3.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -0.9614    3.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -1.3573    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.7211    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -0.0406    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -0.8544   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    0.4079   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -1.2672   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138    0.3582    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    2.2163    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    2.0360   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    3.8801   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    2.9089   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    3.5615   -3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.8985   -2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    2.2682   -4.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    4.7328   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    4.7828   -4.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700    6.0108   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7341    4.3741   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    4.4230   -5.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240    5.9922   -5.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    5.9028   -5.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224    7.2541   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    7.3276   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    6.6951   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    2.3322   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    0.4804   -4.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    0.0244   -3.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    1.0001   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -0.0366   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -1.7781   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -1.4627   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -3.4303   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -2.6053   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.8878    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -4.0065    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -4.2056    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 18  2  0  0  0  0
 18 16  1  0  0  0  0
 29 28  1  0  0  0  0
  8  7  1  0  0  0  0
 28 27  1  0  0  0  0
 31 32  1  0  0  0  0
 13 27  1  0  0  0  0
 11 12  1  6  0  0  0
 31 30  1  0  0  0  0
 27 71  1  6  0  0  0
 11 10  1  0  0  0  0
 16 17  1  6  0  0  0
 11 30  1  0  0  0  0
 30 76  1  1  0  0  0
 13 14  1  0  0  0  0
 13 49  1  1  0  0  0
 27 26  1  0  0  0  0
 26 70  1  1  0  0  0
 16 15  1  0  0  0  0
 19 21  1  0  0  0  0
 15 14  1  0  0  0  0
  7  5  1  0  0  0  0
 16 26  1  0  0  0  0
  5  4  1  0  0  0  0
  9  8  1  0  0  0  0
  4  2  2  3  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
  8 31  1  0  0  0  0
  5  6  2  0  0  0  0
 11 13  1  0  0  0  0
  2  3  1  0  0  0  0
 30 29  1  0  0  0  0
 21 22  1  0  0  0  0
 26 25  1  0  0  0  0
 21 23  1  0  0  0  0
 25 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 18  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  8 41  1  1  0  0  0
 31 77  1  1  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 24 67  1  0  0  0  0
  7 40  1  0  0  0  0
 32 78  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 19 57  1  1  0  0  0
  4 39  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
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(N([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])=C([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1

> <INCHI_KEY>
UBWMSSICUOCSHT-BJHCZKLTSA-N

> <FORMULA>
C28H46N2O2

> <MOLECULAR_WEIGHT>
442.688

> <EXACT_MASS>
442.355928729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.61419959264255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,2R,5S,6R,7R,10R,11S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-5-yl]-3-methylbut-2-enamide

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.261862118000001

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.0898878175247

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.304000132834545

> <JCHEM_PKA_STRONGEST_BASIC>
9.413381686428968

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
133.4236

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,2R,5S,6R,7R,10R,11S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-5-yl]-3-methylbut-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    2.8249   -3.9590    5.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -5.3209    5.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -6.3396    5.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -5.6742    4.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -4.7871    3.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -5.1324    3.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -3.6397    3.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -2.6523    2.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0906   -1.2840    2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -0.2186    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -0.6025    0.3353 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2255   -0.5837   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    0.4116   -0.2640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6944    1.9029   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080    2.8665   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    2.4240   -2.2932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8323    2.5375   -3.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    3.0814   -2.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    4.5616   -2.8484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9517    4.9558   -3.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    5.3780   -3.3791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    5.4263   -4.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    6.7271   -2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    2.1473   -3.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    0.7662   -3.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    0.9897   -2.1752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6079   -0.0284   -1.6868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1814   -1.4520   -1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -2.4590   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -2.0078    0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0205   -3.1046    1.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1875   -3.4751    0.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -4.0502    6.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -3.3125    5.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -3.4585    5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -6.4809    6.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -7.3159    5.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -6.0043    5.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -6.7046    4.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557   -3.4820    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205   -2.5735    3.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -0.9614    3.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -1.3573    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.7211    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -0.0406    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -0.8544   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    0.4079   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -1.2672   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138    0.3582    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    2.2163    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    2.0360   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    3.8801   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    2.9089   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    3.5615   -3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.8985   -2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    2.2682   -4.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    4.7328   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    4.7828   -4.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700    6.0108   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7341    4.3741   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    4.4230   -5.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240    5.9922   -5.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    5.9028   -5.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224    7.2541   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    7.3276   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    6.6951   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    2.3322   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    0.4804   -4.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    0.0244   -3.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    1.0001   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -0.0366   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -1.7781   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -1.4627   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -3.4303   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -2.6053   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.8878    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -4.0065    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -4.2056    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 18  2  0
 18 16  1  0
 29 28  1  0
  8  7  1  0
 28 27  1  0
 31 32  1  0
 13 27  1  0
 11 12  1  6
 31 30  1  0
 27 71  1  6
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 19 21  1  0
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  5  4  1  0
  9  8  1  0
  4  2  2  3
  9 10  1  0
  2  1  1  0
  8 31  1  0
  5  6  2  0
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 30 29  1  0
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 25 24  1  0
 19 20  1  0
 19 18  1  0
  9 42  1  0
  9 43  1  0
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 29 74  1  0
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 32 78  1  0
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 17 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  1
  4 39  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
 22 61  1  0
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 23 65  1  0
 23 66  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.825  -3.959   5.879  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.693  -5.321   5.253  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.675  -6.340   5.769  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.767  -5.674   4.340  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.748  -4.787   3.732  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.424  -5.132   3.662  0.00  0.00           O+0
HETATM    7  N   UNK     0       1.256  -3.640   3.184  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.404  -2.652   2.525  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.091  -1.284   2.535  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.274  -0.219   1.799  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.079  -0.603   0.335  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.226  -0.584  -0.501  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.128   0.412  -0.264  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.694   1.903  -0.217  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.708   2.866  -0.868  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.069   2.424  -2.293  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.832   2.538  -3.220  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.262   3.081  -2.986  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.562   4.562  -2.848  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.952   4.956  -3.382  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.453   5.378  -3.379  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.394   5.426  -4.839  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.432   6.727  -2.820  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.942   2.147  -3.686  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.378   0.766  -3.491  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.642   0.990  -2.175  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.608  -0.028  -1.687  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.181  -1.452  -1.662  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.216  -2.459  -1.037  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.774  -2.008   0.362  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.021  -3.105   1.097  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.188  -3.475   0.361  0.00  0.00           O+0
HETATM   33  H   UNK     0       2.908  -4.050   6.968  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.965  -3.313   5.688  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.724  -3.458   5.507  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.547  -6.481   6.847  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.552  -7.316   5.288  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.700  -6.004   5.581  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.678  -6.705   4.008  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.256  -3.482   3.211  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.521  -2.574   3.113  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.242  -0.961   3.573  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.095  -1.357   2.101  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.839   0.721   1.824  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.651  -0.041   2.363  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.063  -0.854  -1.547  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.689   0.408  -0.491  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.984  -1.267  -0.115  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.014   0.358   0.389  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.563   2.216   0.825  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.278   2.036  -0.700  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.289   3.880  -0.872  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.609   2.909  -0.242  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.444   3.562  -3.230  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.003   1.899  -2.906  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.063   2.268  -4.257  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.610   4.733  -1.764  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.052   4.783  -4.458  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.170   6.011  -3.188  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.734   4.374  -2.880  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.391   4.423  -5.277  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.224   5.992  -5.276  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.461   5.903  -5.161  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.522   7.254  -3.131  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.293   7.328  -3.131  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.409   6.695  -1.725  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.813   2.332  -4.299  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.723   0.480  -4.319  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.175   0.024  -3.381  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.432   1.000  -1.401  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.762  -0.037  -2.381  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.423  -1.778  -2.680  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.122  -1.463  -1.097  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.722  -3.430  -0.971  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.354  -2.605  -1.696  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.698  -1.888   0.950  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.601  -4.006   1.159  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.590  -4.206   0.864  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    5    2   39                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5   40                                                  
CONECT    8    7    9   31   41                                             
CONECT    9    8   10   42   43                                             
CONECT   10   11    9   44   45                                             
CONECT   11   12   10   30   13                                             
CONECT   12   11   46   47   48                                             
CONECT   13   27   14   49   11                                             
CONECT   14   13   15   50   51                                             
CONECT   15   16   14   52   53                                             
CONECT   16   18   17   15   26                                             
CONECT   17   16   54   55   56                                             
CONECT   18   24   16   19                                                  
CONECT   19   21   20   18   57                                             
CONECT   20   19   58   59   60                                             
CONECT   21   19   22   23                                                  
CONECT   22   21   61   62   63                                             
CONECT   23   21   64   65   66                                             
CONECT   24   18   25   67                                                  
CONECT   25   26   24   68   69                                             
CONECT   26   27   70   16   25                                             
CONECT   27   28   13   71   26                                             
CONECT   28   29   27   72   73                                             
CONECT   29   28   30   74   75                                             
CONECT   30   31   11   76   29                                             
CONECT   31   32   30    8   77                                             
CONECT   32   31   78                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
    2.8249   -3.9590    5.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -5.3209    5.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -6.3396    5.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -5.6742    4.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -4.7871    3.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -5.1324    3.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -3.6397    3.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -2.6523    2.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0906   -1.2840    2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -0.2186    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -0.6025    0.3353 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2255   -0.5837   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    0.4116   -0.2640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6944    1.9029   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080    2.8665   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    2.4240   -2.2932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8323    2.5375   -3.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    3.0814   -2.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    4.5616   -2.8484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9517    4.9558   -3.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    5.3780   -3.3791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    5.4263   -4.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    6.7271   -2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    2.1473   -3.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    0.7662   -3.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(20S)-20-(N,N-Dimethylamino)-3beta-(N-senecoylamino)-5alpha-preg-16-en-4beta-ol	ChEBI
(20S)-20-(N,N-Dimethylamino)-3b-(N-senecoylamino)-5a-preg-16-en-4b-ol	Generator
(20S)-20-(N,N-Dimethylamino)-3β-(N-senecoylamino)-5α-preg-16-en-4β-ol	Generator

Chemical Formula

C₂₈H₄₆N₂O₂

Average Mass

442.6880 Da

Monoisotopic Mass

442.35593 Da

IUPAC Name

N-[(1S,2R,5S,6R,7R,10R,11S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-5-yl]-3-methylbut-2-enamide

Traditional Name

N-[(1S,2R,5S,6R,7R,10R,11S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-5-yl]-3-methylbut-2-enamide

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]([H])(N([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])=C([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H]

InChI Identifier

InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1

InChI Key

UBWMSSICUOCSHT-BJHCZKLTSA-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
Sarcococca hookeriana	JEOL database	Devkota, K. P., et al, J. Nat. Prod. 71, 1481 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

Hydroxysteroids

Alternative Parents

Substituents

22-azasteroid
Androstane-skeleton
Steroidal alkaloid
4-hydroxysteroid
Hydroxysteroid
Azasteroid
Alkaloid or derivatives
N-acyl-amine
Cyclic alcohol
Tertiary aliphatic amine
Secondary carboxylic acid amide
Secondary alcohol
Tertiary amine
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Amine
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:66022 )
enamide (CHEBI:66022 )
steroid alkaloid (CHEBI:66022 )

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	4.26	ALOGPS
logP	4.26	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.3	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.42 m³·mol⁻¹	ChemAxon
Polarizability	54.61 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

C00039383

Chemspider ID

24706175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

66022

Good Scents ID

Not Available

References

General References

Kulkarni AM, Rampogu S, Lee KW: Computer-Aided Drug Discovery Identifies Alkaloid Inhibitors of Parkinson's Disease Associated Protein, Prolyl Oligopeptidase. Evid Based Complement Alternat Med. 2021 Apr 8;2021:6687572. doi: 10.1155/2021/6687572. eCollection 2021. [PubMed:33897801 ]
Devkota, K. P., et al. (2008). Devkota, K. P., et al, J. Nat. Prod. 71, 1481 (2008). J. Nat. Prod..

Showing NP-Card for hookerianamide J (NP0034048)

MOL for NP0034048 (hookerianamide J)

3D MOL for NP0034048 (hookerianamide J)

3D SDF for NP0034048 (hookerianamide J)

3D-SDF for NP0034048 (hookerianamide J)

PDB for NP0034048 (hookerianamide J)

3D PDB for NP0034048 (hookerianamide J)

SMILES for NP0034048 (hookerianamide J)

INCHI for NP0034048 (hookerianamide J)

Structure for NP0034048 (hookerianamide J)

3D Structure for NP0034048 (hookerianamide J)