Np mrd loader

Showing NP-Card for jamine (NP0155905)

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Record Information
Version2.0
Created at2022-09-02 13:02:31 UTC
Updated at2024-09-12 19:52:18 UTC
NP-MRD IDNP0155905
Secondary Accession NumbersNone
Natural Product Identification
Common Namejamine
DescriptionJamine belongs to the class of organic compounds known as ormosia-type alkaloids. These are aloperine alkaloids with a structure based on the ormosanine skeleton. jamine was first documented in 2019 (PMID: 31285004). Based on a literature review very few articles have been published on jamine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0155905 (jamine)

NP0155905
  Mrv2104 05272322243D          

 59 64  0  0  0  0            999 V2000
    4.8229   -1.0518   -0.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9876   -2.0078   -1.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6094   -1.4232   -2.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9164   -1.0412   -0.9135 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.5247   -0.6393   -1.1811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2863   -0.2506    0.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6312   -0.4090    1.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9012    0.4415    1.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5327    1.9398    1.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4587    2.2326   -0.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0331    3.6902    0.0299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5134    3.8460   -0.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9798    2.7831   -1.3277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8051    1.4153   -0.8405 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0355    0.8366   -0.2771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7264   -0.2738    0.6390 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9169   -1.0227    1.0458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0199   -2.4046    0.4061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7904   -3.2598    0.7105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5144   -2.4281    0.8705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6160   -1.0950    0.1181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7111    1.2554    0.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6657   -0.0238   -0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0422   -0.5954    0.2319 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0979   -0.1779   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558   -1.5377   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -2.2337   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -2.9575   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320   -2.1871   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -0.5617   -2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -1.4989   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.1647   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -0.0907    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -1.4552    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    0.3237    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    2.5361    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    2.2645    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    2.1050   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    4.3020   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    4.1082    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    3.7806    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    4.8471   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196    2.9716   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    2.8879   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926    1.5937    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    0.4955   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364   -0.4567    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736   -1.1471    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -2.9191    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305   -2.2952   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -3.9924   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -3.8385    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -2.2435    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -3.0135    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -1.3497   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034    1.4972    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.8422   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    0.1648    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -1.4432    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  1  1  0  0  0  0
 23  4  1  0  0  0  0
 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 22 10  1  0  0  0  0
 21 16  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  1  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  6  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  6  0  0  0
 22 56  1  1  0  0  0
 23 57  1  6  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
M  END
Download

3D MOL for NP0155905 (jamine)

Download
3D SDF for NP0155905 (jamine)
NP0155905
  Mrv2104 05272322243D          

 59 64  0  0  0  0            999 V2000
    4.8229   -1.0518   -0.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9876   -2.0078   -1.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6094   -1.4232   -2.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9164   -1.0412   -0.9135 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.5247   -0.6393   -1.1811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2863   -0.2506    0.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6312   -0.4090    1.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9012    0.4415    1.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5327    1.9398    1.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4587    2.2326   -0.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0331    3.6902    0.0299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5134    3.8460   -0.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9798    2.7831   -1.3277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8051    1.4153   -0.8405 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0355    0.8366   -0.2771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7264   -0.2738    0.6390 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9169   -1.0227    1.0458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0199   -2.4046    0.4061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7904   -3.2598    0.7105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5144   -2.4281    0.8705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6160   -1.0950    0.1181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7111    1.2554    0.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6657   -0.0238   -0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0422   -0.5954    0.2319 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0979   -0.1779   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558   -1.5377   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -2.2337   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -2.9575   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320   -2.1871   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -0.5617   -2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -1.4989   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.1647   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -0.0907    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -1.4552    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    0.3237    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    2.5361    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    2.2645    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    2.1050   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    4.3020   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    4.1082    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    3.7806    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    4.8471   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196    2.9716   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    2.8879   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926    1.5937    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    0.4955   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364   -0.4567    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736   -1.1471    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -2.9191    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305   -2.2952   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -3.9924   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -3.8385    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -2.2435    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -3.0135    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -1.3497   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034    1.4972    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.8422   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    0.1648    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -1.4432    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  1  1  0  0  0  0
 23  4  1  0  0  0  0
 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 22 10  1  0  0  0  0
 21 16  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  1  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  6  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  6  0  0  0
 22 56  1  1  0  0  0
 23 57  1  6  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]23C([H])([H])N4C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]([H])(C([H])([H])[C@]4([H])C([H])([H])C([H])([H])C([H])([H])N1[C@@]24[H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C21H35N3/c1-3-9-22-14-21-13-17(18(22)7-1)12-16-6-5-11-24(20(16)21)15-23-10-4-2-8-19(21)23/h16-20H,1-15H2/t16-,17-,18+,19+,20+,21+/s2

> <INCHI_KEY>
GFDFZTFQPIBNSQ-YIOKQEFVNA-N

> <FORMULA>
C21H35N3

> <MOLECULAR_WEIGHT>
329.532

> <EXACT_MASS>
329.283098139

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.06486989256524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,13S,15S,16R,23R)-7,9,21-triazahexacyclo[11.9.1.1^{1,15}.0^{2,7}.0^{9,23}.0^{16,21}]tetracosane

> <JCHEM_LOGP>
3.1300867180000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.902640898456834

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
98.81989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,13S,15S,16R,23R)-7,9,21-triazahexacyclo[11.9.1.1^{1,15}.0^{2,7}.0^{9,23}.0^{16,21}]tetracosane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0155905 (jamine)
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PDB for NP0155905 (jamine)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0155905                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       4.823  -1.052  -0.998  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.988  -2.008  -1.840  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.609  -1.423  -2.150  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.916  -1.041  -0.914  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.525  -0.639  -1.181  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.286  -0.251   0.107  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.631  -0.409   1.340  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.901   0.442   1.114  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.533   1.940   1.009  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.459   2.233  -0.056  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.033   3.690   0.030  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.513   3.846  -0.335  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.980   2.783  -1.328  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.805   1.415  -0.841  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.035   0.837  -0.277  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.726  -0.274   0.639  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.917  -1.023   1.046  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.020  -2.405   0.406  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.790  -3.260   0.711  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.514  -2.428   0.871  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.616  -1.095   0.118  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.711   1.255   0.120  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.666  -0.024  -0.159  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.042  -0.595   0.232  0.00  0.00           C+0
HETATM   25  H   UNK     0       5.098  -0.178  -1.601  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.756  -1.538  -0.691  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.513  -2.234  -2.775  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.870  -2.958  -1.302  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.032  -2.187  -2.685  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.711  -0.562  -2.822  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.047  -1.499  -1.667  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.493   0.165  -1.926  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.120  -0.091   2.257  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.921  -1.455   1.496  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.541   0.324   1.998  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.431   2.536   0.806  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.165   2.264   1.992  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.903   2.105  -1.050  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.576   4.302  -0.648  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.123   4.108   1.032  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.120   3.781   0.578  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.684   4.847  -0.747  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.020   2.972  -1.622  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.392   2.888  -2.248  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.593   1.594   0.289  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.667   0.496  -1.107  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.836  -0.457   0.852  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.874  -1.147   2.135  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.921  -2.919   0.758  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.130  -2.295  -0.680  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.661  -3.992  -0.095  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.954  -3.838   1.628  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.350  -2.244   1.940  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.659  -3.014   0.515  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.876  -1.350  -0.921  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.103   1.497   1.124  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.852   0.842  -0.809  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.626   0.165   0.765  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.917  -1.443   0.919  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3   27   28                                             
CONECT    3    2    4   29   30                                             
CONECT    4    3    5   23                                                  
CONECT    5    4    6   31   32                                             
CONECT    6    5    7   21   22                                             
CONECT    7    6    8   33   34                                             
CONECT    8    7    9   23   35                                             
CONECT    9    8   10   36   37                                             
CONECT   10    9   11   22   38                                             
CONECT   11   10   12   39   40                                             
CONECT   12   11   13   41   42                                             
CONECT   13   12   14   43   44                                             
CONECT   14   13   15   22                                                  
CONECT   15   14   16   45   46                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   47   48                                             
CONECT   18   17   19   49   50                                             
CONECT   19   18   20   51   52                                             
CONECT   20   19   21   53   54                                             
CONECT   21   20    6   16   55                                             
CONECT   22   14    6   10   56                                             
CONECT   23    8   24    4   57                                             
CONECT   24   23    1   58   59                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

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3D PDB for NP0155905 (jamine)
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SMILES for NP0155905 (jamine)
[H]C1([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]23C([H])([H])N4C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]([H])(C([H])([H])[C@]4([H])C([H])([H])C([H])([H])C([H])([H])N1[C@@]24[H])C3([H])[H]
Download
INCHI for NP0155905 (jamine)
InChI=1/C21H35N3/c1-3-9-22-14-21-13-17(18(22)7-1)12-16-6-5-11-24(20(16)21)15-23-10-4-2-8-19(21)23/h16-20H,1-15H2/t16-,17-,18+,19+,20+,21+/s2
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SynonymsNot Available
Chemical FormulaC21H35N3
Average Mass329.5320 Da
Monoisotopic Mass329.28310 Da
IUPAC Name(1R,2R,13S,15S,16R,23R)-7,9,21-triazahexacyclo[11.9.1.1^{1,15}.0^{2,7}.0^{9,23}.0^{16,21}]tetracosane
Traditional Name(1R,2R,13S,15S,16R,23R)-7,9,21-triazahexacyclo[11.9.1.1^{1,15}.0^{2,7}.0^{9,23}.0^{16,21}]tetracosane
CAS Registry NumberNot Available
SMILES
[H]C1([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]23C([H])([H])N4C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]([H])(C([H])([H])[C@]4([H])C([H])([H])C([H])([H])C([H])([H])N1[C@@]24[H])C3([H])[H]
InChI Identifier
InChI=1/C21H35N3/c1-3-9-22-14-21-13-17(18(22)7-1)12-16-6-5-11-24(20(16)21)15-23-10-4-2-8-19(21)23/h16-20H,1-15H2/t16-,17-,18+,19+,20+,21+/s2
InChI KeyGFDFZTFQPIBNSQ-YIOKQEFVNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as ormosia-type alkaloids. These are aloperine alkaloids with a structure based on the ormosanine skeleton.
KingdomOrganic compounds  
Super ClassAlkaloids and derivatives  
ClassLupin alkaloids  
Sub ClassAloperine and related alkaloids  
Direct ParentOrmosia-type alkaloids  
Alternative Parents
Substituents
  • Ormosia-type alkaloid
    • 

  • Azaspirodecane
    • 

  • Quinolidine
    • 

  • Quinolizidine
    • 

  • Pyridopyrimidine
    • 

  • 1,3-diazinane
    • 

  • Piperidine
    • 

  • Pyridine
    • 

  • Pyrimidine
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Aminal
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Amine
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.13ChemAxon
pKa (Strongest Basic)9.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.72 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity98.82 m³·mol⁻¹ChemAxon
Polarizability40.06 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Dias LG, Duarte GHB, Mariutti LRB, Bragagnolo N: Aroma profile of rice varieties by a novel SPME method able to maximize 2-acetyl-1-pyrroline and minimize hexanal extraction. Food Res Int. 2019 Sep;123:550-558. doi: 10.1016/j.foodres.2019.05.025. Epub 2019  May 17. [PubMed:31285004  ] 
  2. LOTUS database [Link]