NP-MRD: Showing NP-Card for precoccinelline hydrochloride (NP0030446)

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Record Information

Version

2.0

Created at

2021-06-19 21:48:01 UTC

Updated at

2021-06-29 23:58:25 UTC

NP-MRD ID

NP0030446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

precoccinelline hydrochloride

Provided By

JEOL Database JEOL Logo

Description

precoccinelline hydrochloride is found in Coccinella 7-punctata. precoccinelline hydrochloride was first documented in 1999 (Lebrun, B, et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123483D          

 39 40  0  0  0  0            999 V2000
    3.3899   -2.9168   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.0855   -1.4243 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7240   -2.6464   -0.0899 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5102   -1.8999    0.4663 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8332   -0.4959    0.9877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4126    0.2025    1.5234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5347    0.2193    0.4903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8436   -1.1893   -0.0273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9572   -1.2292   -1.0740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5387   -0.6502   -2.4183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2803   -1.3349   -2.9322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1274   -1.2563   -1.9271 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0772   -2.0528   -2.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5829   -1.8333   -0.5919 N   0  3  1  0  0  4  0  0  0  0  0  0
    0.5762   -4.4553   -3.1358 Cl  0  5  0  0  0 15  0  0  0  0  0  0
    3.0921   -3.9555   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -2.9212   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -2.5038   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -1.0625   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -2.6280    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -3.7031   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -2.4972    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -0.5660    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    0.1262    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.2283    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.3133    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    0.6458    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    0.8928   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.8218    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -2.2721   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.6948   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -0.7821   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    0.4287   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -2.3838   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -0.8686   -3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -0.2116   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -1.6072   -3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -3.0799   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -2.8120   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  4  5  1  0  0  0  0
 14 12  1  0  0  0  0
  5  6  1  0  0  0  0
  8 29  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  3  2  1  0  0  0  0
  2 13  1  0  0  0  0
  4  3  1  0  0  0  0
 12 13  1  0  0  0  0
  2  1  1  0  0  0  0
 14  4  1  0  0  0  0
 12 36  1  0  0  0  0
  4 22  1  0  0  0  0
  8  9  1  0  0  0  0
 14 39  1  0  0  0  0
  9 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  2 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  CHG  2  14   1  15  -1
M  END

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.3899   -2.9168   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.0855   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240   -2.6464   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -1.8999    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -0.4959    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    0.2025    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    0.2193    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -1.1893   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -1.2292   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -0.6502   -2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -1.3349   -2.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -1.2563   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.0528   -2.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -1.8333   -0.5919 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5762   -4.4553   -3.1358 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    3.0921   -3.9555   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -2.9212   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -2.5038   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -1.0625   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -2.6280    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -3.7031   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -2.4972    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -0.5660    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    0.1262    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.2283    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.3133    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    0.6458    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    0.8928   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.8218    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -2.2721   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.6948   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -0.7821   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    0.4287   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -2.3838   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -0.8686   -3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -0.2116   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -1.6072   -3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -3.0799   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -2.8120   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  4  5  1  0
 14 12  1  0
  5  6  1  0
  8 29  1  0
 10 11  1  0
  6  7  1  0
  7  8  1  0
  8 14  1  0
  3  2  1  0
  2 13  1  0
  4  3  1  0
 12 13  1  0
  2  1  1  0
 14  4  1  0
 12 36  1  0
  4 22  1  0
  8  9  1  0
 14 39  1  0
  9 10  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
  3 20  1  0
  3 21  1  0
  2 19  1  0
 13 37  1  0
 13 38  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
M  CHG  2  14   1  15  -1
M  END


  Mrv1652306192123483D          

 39 40  0  0  0  0            999 V2000
    3.3899   -2.9168   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.0855   -1.4243 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7240   -2.6464   -0.0899 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5102   -1.8999    0.4663 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8332   -0.4959    0.9877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4126    0.2025    1.5234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5347    0.2193    0.4903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8436   -1.1893   -0.0273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9572   -1.2292   -1.0740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5387   -0.6502   -2.4183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2803   -1.3349   -2.9322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1274   -1.2563   -1.9271 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0772   -2.0528   -2.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5829   -1.8333   -0.5919 N   0  3  1  0  0  4  0  0  0  0  0  0
    0.5762   -4.4553   -3.1358 Cl  0  5  0  0  0 15  0  0  0  0  0  0
    3.0921   -3.9555   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -2.9212   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -2.5038   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -1.0625   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -2.6280    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -3.7031   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -2.4972    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -0.5660    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    0.1262    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.2283    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.3133    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    0.6458    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    0.8928   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.8218    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -2.2721   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.6948   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -0.7821   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    0.4287   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -2.3838   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -0.8686   -3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -0.2116   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -1.6072   -3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -3.0799   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -2.8120   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  4  5  1  0  0  0  0
 14 12  1  0  0  0  0
  5  6  1  0  0  0  0
  8 29  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  3  2  1  0  0  0  0
  2 13  1  0  0  0  0
  4  3  1  0  0  0  0
 12 13  1  0  0  0  0
  2  1  1  0  0  0  0
 14  4  1  0  0  0  0
 12 36  1  0  0  0  0
  4 22  1  0  0  0  0
  8  9  1  0  0  0  0
 14 39  1  0  0  0  0
  9 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  2 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  CHG  2  14   1  15  -1
M  END
> <DATABASE_ID>
NP0030446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Cl-].[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C1([H])[H])[N@+]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H23N.ClH/c1-10-8-12-6-2-4-11-5-3-7-13(9-10)14(11)12;/h10-13H,2-9H2,1H3;1H/t10-,11+,12-,13-;/m1./s1

> <INCHI_KEY>
JQBUMIUZLPAWPQ-PGTQLFQRSA-N

> <FORMULA>
C13H24ClN

> <MOLECULAR_WEIGHT>
229.79

> <EXACT_MASS>
229.1597275

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
24.347008088833476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5R,9S,13R)-3-methyl-13-azatricyclo[7.3.1.0^{5,13}]tridecan-13-ium chloride

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
3.207588167

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.190518230836815

> <JCHEM_POLAR_SURFACE_AREA>
4.44

> <JCHEM_REFRACTIVITY>
70.9902

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,9S,13R)-3-methyl-13-azatricyclo[7.3.1.0^{5,13}]tridecan-13-ium chloride

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.3899   -2.9168   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.0855   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240   -2.6464   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -1.8999    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -0.4959    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    0.2025    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    0.2193    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -1.1893   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -1.2292   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -0.6502   -2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -1.3349   -2.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -1.2563   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.0528   -2.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -1.8333   -0.5919 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5762   -4.4553   -3.1358 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    3.0921   -3.9555   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -2.9212   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -2.5038   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -1.0625   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -2.6280    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -3.7031   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -2.4972    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -0.5660    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    0.1262    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.2283    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.3133    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    0.6458    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    0.8928   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.8218    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -2.2721   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.6948   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -0.7821   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    0.4287   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -2.3838   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -0.8686   -3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -0.2116   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -1.6072   -3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -3.0799   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -2.8120   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  4  5  1  0
 14 12  1  0
  5  6  1  0
  8 29  1  0
 10 11  1  0
  6  7  1  0
  7  8  1  0
  8 14  1  0
  3  2  1  0
  2 13  1  0
  4  3  1  0
 12 13  1  0
  2  1  1  0
 14  4  1  0
 12 36  1  0
  4 22  1  0
  8  9  1  0
 14 39  1  0
  9 10  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
  3 20  1  0
  3 21  1  0
  2 19  1  0
 13 37  1  0
 13 38  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
M  CHG  2  14   1  15  -1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.390  -2.917  -1.955  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.223  -2.086  -1.424  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.724  -2.646  -0.090  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.510  -1.900   0.466  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.833  -0.496   0.988  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.413   0.203   1.523  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.535   0.219   0.490  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.844  -1.189  -0.027  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.957  -1.229  -1.074  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.539  -0.650  -2.418  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.280  -1.335  -2.932  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.127  -1.256  -1.927  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.077  -2.053  -2.439  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.583  -1.833  -0.592  0.00  0.00           N+1
HETATM   15 Cl   UNK     0       0.576  -4.455  -3.136  0.00  0.00          Cl-1
HETATM   16  H   UNK     0       3.092  -3.955  -2.135  0.00  0.00           H+0
HETATM   17  H   UNK     0       4.220  -2.921  -1.240  0.00  0.00           H+0
HETATM   18  H   UNK     0       3.763  -2.504  -2.899  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.588  -1.063  -1.272  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.535  -2.628   0.648  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.454  -3.703  -0.222  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.092  -2.497   1.287  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.575  -0.566   1.792  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.284   0.126   0.207  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.165   1.228   1.819  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.758  -0.313   2.428  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.435   0.646   0.950  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.258   0.893  -0.328  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.147  -1.822   0.817  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.267  -2.272  -1.222  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.840  -0.695  -0.703  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.350  -0.782  -3.143  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.367   0.429  -2.331  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.511  -2.384  -3.160  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.978  -0.869  -3.878  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.155  -0.212  -1.759  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.433  -1.607  -3.376  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.770  -3.080  -2.679  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.838  -2.812  -0.785  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    3   13    1   19                                             
CONECT    3    2    4   20   21                                             
CONECT    4    5    3   14   22                                             
CONECT    5    4    6   23   24                                             
CONECT    6    5    7   25   26                                             
CONECT    7    6    8   27   28                                             
CONECT    8   29    7   14    9                                             
CONECT    9    8   10   30   31                                             
CONECT   10   11    9   32   33                                             
CONECT   11   12   10   34   35                                             
CONECT   12   11   14   13   36                                             
CONECT   13    2   12   37   38                                             
CONECT   14   12    8    4   39                                             
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    5                                                            
CONECT   24    5                                                            
CONECT   25    6                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

RDKit          3D

39 40  0  0  0  0  0  0  0  0999 V2000
    3.3899   -2.9168   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.0855   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240   -2.6464   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -1.8999    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -0.4959    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    0.2025    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    0.2193    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -1.1893   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -1.2292   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -0.6502   -2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -1.3349   -2.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -1.2563   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.0528   -2.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -1.8333   -0.5919 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5762   -4.4553   -3.1358 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    3.0921   -3.9555   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -2.9212   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -2.5038   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -1.0625   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -2.6280    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -3.7031   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -2.4972    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -0.5660    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    0.1262    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.2283    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.3133    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    0.6458    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    0.8928   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.8218    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -2.2721   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.6948   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -0.7821   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    0.4287   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -2.3838   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -0.8686   -3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -0.2116   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -1.6072   -3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -3.0799   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -2.8120   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  4  5  1  0
 14 12  1  0
  5  6  1  0
  8 29  1  0
 10 11  1  0
  6  7  1  0
  7  8  1  0
  8 14  1  0
  3  2  1  0
  2 13  1  0
  4  3  1  0
 12 13  1  0
  2  1  1  0
 14  4  1  0
 12 36  1  0
  4 22  1  0
  8  9  1  0
 14 39  1  0
  9 10  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
  3 20  1  0
  3 21  1  0
  2 19  1  0
 13 37  1  0
 13 38  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
M  CHG  2  14   1  15  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₂₄ClN

Average Mass

229.7900 Da

Monoisotopic Mass

229.15973 Da

IUPAC Name

(1R,3S,5R,9S,13R)-3-methyl-13-azatricyclo[7.3.1.0^{5,13}]tridecan-13-ium chloride

Traditional Name

(1R,3S,5R,9S,13R)-3-methyl-13-azatricyclo[7.3.1.0^{5,13}]tridecan-13-ium chloride

CAS Registry Number

Not Available

SMILES

[Cl-].[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C1([H])[H])[N@+]23[H]

InChI Identifier

InChI=1S/C13H23N.ClH/c1-10-8-12-6-2-4-11-5-3-7-13(9-10)14(11)12;/h10-13H,2-9H2,1H3;1H/t10-,11+,12-,13-;/m1./s1

InChI Key

JQBUMIUZLPAWPQ-PGTQLFQRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Coccinella septempunctata	JEOL database	Lebrun, B, et al, Magn. Reson. Chem. 37, 60 (1999)

Chemical Taxonomy

Classification

Not classified

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	-0.05	ALOGPS
logP	3.21	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	9.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	4.44 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	70.99 m³·mol⁻¹	ChemAxon
Polarizability	24.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Lebrun, B, et al. (1999). Lebrun, B, et al, Magn. Reson. Chem. 37, 60 (1999). Mag. Reson. Chem..

Showing NP-Card for precoccinelline hydrochloride (NP0030446)

MOL for NP0030446 (precoccinelline hydrochloride)

3D MOL for NP0030446 (precoccinelline hydrochloride)

3D SDF for NP0030446 (precoccinelline hydrochloride)

3D-SDF for NP0030446 (precoccinelline hydrochloride)

PDB for NP0030446 (precoccinelline hydrochloride)

3D PDB for NP0030446 (precoccinelline hydrochloride)

SMILES for NP0030446 (precoccinelline hydrochloride)

INCHI for NP0030446 (precoccinelline hydrochloride)

Structure for NP0030446 (precoccinelline hydrochloride)

3D Structure for NP0030446 (precoccinelline hydrochloride)