NP-MRD: Showing NP-Card for (7s,8as)-5-{[(4s,6s,8r,9as)-6,8-dimethyl-octahydro-1h-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2h-quinoline (NP0147625)

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Record Information

Version

2.0

Created at

2022-09-02 03:15:56 UTC

Updated at

2022-09-02 03:15:56 UTC

NP-MRD ID

NP0147625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7s,8as)-5-{[(4s,6s,8r,9as)-6,8-dimethyl-octahydro-1h-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2h-quinoline

Description

Senepodine A belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom. (7s,8as)-5-{[(4s,6s,8r,9as)-6,8-dimethyl-octahydro-1h-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2h-quinoline is found in Selaginella delicatula. Based on a literature review very few articles have been published on Senepodine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022205152D          

 25 28  0  0  1  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  6 17  1  0  0  0  0
 10 17  1  1  0  0  0
  4 18  2  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  1  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
M  END

     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.9887    3.4113   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    2.1634   -0.0425 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1327    1.7745   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.6336   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.6643   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -0.4183    0.0754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9406   -1.4189   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264   -2.6598   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -2.2453    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726   -0.9218   -0.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6033   -0.5270    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692    0.8487    0.9339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1115    1.3455    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    1.8692    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    1.2819   -0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2830    1.2151   -1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.0744    0.0585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -0.2530    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -1.4000    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -2.1902    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -2.5664    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -1.4438   -0.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906   -1.4033   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270   -0.2487    0.3338 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3262    1.0206   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    3.2298   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    3.9592   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0886    4.0987    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    2.2222    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    1.4217   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    2.6197   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988    1.0808   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    1.5331    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -1.0227    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -1.6241   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -1.0066   -1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -3.1589   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -3.3516   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -3.0377    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625   -2.2256    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -1.1171   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -1.2662    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180   -0.7144   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    0.8088    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1930    1.6593   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297    2.2830    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457    0.5812    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655    2.6572   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    2.4409    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    2.1126   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688    1.0095   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086    2.2868   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    0.6467   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -1.1075    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -2.1685    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -3.1832    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -1.7445    2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -3.0800    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377   -3.2760   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941   -0.7253   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400   -2.4207   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734   -1.0343    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268   -0.3179    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615    0.9665   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    1.3590    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17  6  1  0
  6  5  1  0
  5  4  1  0
  4 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25  2  1  0
  2  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 17  1  0
  3  4  1  0
 24 18  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 12 44  1  1
 14 48  1  0
 14 49  1  0
 15 50  1  6
 16 51  1  0
 16 52  1  0
 16 53  1  0
  6 34  1  1
  5 32  1  0
  5 33  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  1
 25 64  1  0
 25 65  1  0
  2 29  1  1
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 30  1  0
  3 31  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  6
 11 42  1  0
 11 43  1  0
M  END


  Mrv1652309022205152D          

 25 28  0  0  1  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  6 17  1  0  0  0  0
 10 17  1  1  0  0  0
  4 18  2  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  1  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](C)N2[C@H](CC3=C4CCCN(C)[C@H]4C[C@@H](C)C3)CCC[C@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H40N2/c1-16-11-18(3)25-20(13-16)7-5-8-21(25)15-19-12-17(2)14-23-22(19)9-6-10-24(23)4/h16-18,20-21,23H,5-15H2,1-4H3/t16-,17+,18+,20+,21+,23+/m1/s1

> <INCHI_KEY>
ALCQTKOVSOCZKP-KOVPLRSCSA-N

> <FORMULA>
C23H40N2

> <MOLECULAR_WEIGHT>
344.587

> <EXACT_MASS>
344.319149296

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
43.27131264599542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S,8aS)-5-{[(4S,6S,8R,9aS)-6,8-dimethyl-octahydro-1H-quinolizin-4-yl]methyl}-1,7-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
4.768700329333332

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.131350538454583

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
108.79519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,8aS)-5-{[(4S,6S,8R,9aS)-6,8-dimethyl-octahydro-1H-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    6   10                                                  
CONECT   18    4   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18   25                                                  
CONECT   25   24    2                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₄₀N₂

Average Mass

344.5870 Da

Monoisotopic Mass

344.31915 Da

IUPAC Name

(7S,8aS)-5-{[(4S,6S,8R,9aS)-6,8-dimethyl-octahydro-1H-quinolizin-4-yl]methyl}-1,7-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinoline

Traditional Name

(7S,8aS)-5-{[(4S,6S,8R,9aS)-6,8-dimethyl-octahydro-1H-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](C)N2[C@H](CC3=C4CCCN(C)[C@H]4C[C@@H](C)C3)CCC[C@H]2C1

InChI Identifier

InChI=1S/C23H40N2/c1-16-11-18(3)25-20(13-16)7-5-8-21(25)15-19-12-17(2)14-23-22(19)9-6-10-24(23)4/h16-18,20-21,23H,5-15H2,1-4H3/t16-,17+,18+,20+,21+,23+/m1/s1

InChI Key

ALCQTKOVSOCZKP-KOVPLRSCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Selaginella delicatula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolizines

Sub Class

Not Available

Direct Parent

Quinolizines

Alternative Parents

Substituents

Quinolizine
Quinolizidine
Piperidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.49	ALOGPS
logP	4.77	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	108.8 m³·mol⁻¹	ChemAxon
Polarizability	43.27 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028991

Chemspider ID

8150407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9974815

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7s,8as)-5-{[(4s,6s,8r,9as)-6,8-dimethyl-octahydro-1h-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2h-quinoline (NP0147625)

MOL for NP0147625 ((7s,8as)-5-{[(4s,6s,8r,9as)-6,8-dimethyl-octahydro-1h-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2h-quinoline)

3D MOL for NP0147625 ((7s,8as)-5-{[(4s,6s,8r,9as)-6,8-dimethyl-octahydro-1h-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2h-quinoline)

3D SDF for NP0147625 ((7s,8as)-5-{[(4s,6s,8r,9as)-6,8-dimethyl-octahydro-1h-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2h-quinoline)

3D-SDF for NP0147625 ((7s,8as)-5-{[(4s,6s,8r,9as)-6,8-dimethyl-octahydro-1h-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2h-quinoline)

PDB for NP0147625 ((7s,8as)-5-{[(4s,6s,8r,9as)-6,8-dimethyl-octahydro-1h-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2h-quinoline)

3D PDB for NP0147625 ((7s,8as)-5-{[(4s,6s,8r,9as)-6,8-dimethyl-octahydro-1h-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2h-quinoline)

SMILES for NP0147625 ((7s,8as)-5-{[(4s,6s,8r,9as)-6,8-dimethyl-octahydro-1h-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2h-quinoline)

INCHI for NP0147625 ((7s,8as)-5-{[(4s,6s,8r,9as)-6,8-dimethyl-octahydro-1h-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2h-quinoline)

Structure for NP0147625 ((7s,8as)-5-{[(4s,6s,8r,9as)-6,8-dimethyl-octahydro-1h-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2h-quinoline)

3D Structure for NP0147625 ((7s,8as)-5-{[(4s,6s,8r,9as)-6,8-dimethyl-octahydro-1h-quinolizin-4-yl]methyl}-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2h-quinoline)