NP-MRD: Showing NP-Card for Acehytisine (NP0067191)

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Record Information

Version

2.0

Created at

2022-04-28 11:29:31 UTC

Updated at

2022-04-28 11:29:31 UTC

NP-MRD ID

NP0067191

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acehytisine

Description

Acehytisine is found in Aconitum coreanum.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282213292D          

 31 37  0  0  1  0            999 V2000
    5.5936    0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956    1.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1303    1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    2.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4814    0.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3495   -0.2707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6805   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829   -0.2769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0350    0.7845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3357    1.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6368    0.8273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4234   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    0.0845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8503    0.1712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8228    0.0511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9061   -0.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -0.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -0.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -1.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -1.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    2.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    3.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9873    1.3320    0.0000 C   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  1  0  0  0
  7  6  1  1  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 11 10  1  1  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
  1 20  1  0  0  0  0
  8 20  1  0  0  0  0
 18 21  1  1  0  0  0
 17 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  1  0  0  0
  4 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  2 31  1  1  0  0  0
M  END

     RDKit          3D

 62 68  0  0  0  0  0  0  0  0999 V2000
    4.3399    1.9373    1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    1.3527    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    0.2666    2.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -0.2949    1.6019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8819   -1.4112    2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -1.9996    1.6350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2962   -1.1113    1.1283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9709   -1.7573   -0.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9051   -1.5181   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -1.2585    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    0.2626    0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7260    0.6700   -1.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    1.4347   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456    1.8560   -2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3623    1.7753   -0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    0.7782    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.0241    0.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3751    0.7282    1.4183 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9762    1.9571    0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2799    2.6715   -0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    1.7177    0.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123    0.5190   -0.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3407    0.2514   -1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    0.3811   -2.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    0.0843   -3.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.7734   -3.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -0.6536    0.1824 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5084   -1.7673    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -0.9983   -0.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1255   -2.3669    0.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -2.9631    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    1.7159    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    2.7398    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609   -0.4986    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.7118    3.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -2.1656    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.0727    3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -2.9017    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -0.6939    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -2.2442   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.5934   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -1.9167   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -1.5573   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545   -1.5189    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    0.7007    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427    2.9529   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2750    1.2419   -3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6519    1.8208   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    1.6271    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    1.4595   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    0.8934    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    2.6512    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    2.7471   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    2.6058   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    0.8449   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    0.6751   -4.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -0.9914   -3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    0.2358   -2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -2.5790   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -0.9237   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.6700   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -3.5896    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 15  2  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  6
  8 31  1  0
 31 30  1  0
 30  6  1  0
  6  5  1  0
  4  5  1  1
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 21  1  0
 21 19  1  0
 19 20  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  6
 17  7  1  0
 17 29  1  0
 29 27  1  0
 27 28  1  1
 27 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 16 11  1  0
  7  8  1  0
 29 30  1  0
  7  6  1  0
 18  4  1  0
 27  4  1  0
 22 21  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 11 45  1  1
 10 43  1  0
 10 44  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 31 61  1  0
 31 62  1  0
  6 38  1  1
  5 36  1  0
  5 37  1  0
  3 34  1  0
  3 35  1  0
  1 32  1  0
  1 33  1  0
 21 54  1  6
 19 52  1  1
 20 53  1  0
 18 51  1  1
 16 49  1  0
 16 50  1  0
  7 39  1  1
 29 60  1  6
 28 59  1  0
 22 55  1  6
 25 56  1  0
 25 57  1  0
 25 58  1  0
M  END


  Mrv1652304282213292D          

 31 37  0  0  1  0            999 V2000
    5.5936    0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956    1.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1303    1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    2.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4814    0.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3495   -0.2707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6805   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829   -0.2769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0350    0.7845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3357    1.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6368    0.8273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4234   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    0.0845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8503    0.1712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8228    0.0511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9061   -0.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -0.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -0.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -1.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -1.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    2.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    3.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9873    1.3320    0.0000 C   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  1  0  0  0
  7  6  1  1  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 11 10  1  1  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
  1 20  1  0  0  0  0
  8 20  1  0  0  0  0
 18 21  1  1  0  0  0
 17 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  1  0  0  0
  4 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  2 31  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0067191

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@]2(C)CN3[C@H]4C[C@]56CC(=C)[C@@H]7[C@@H](O)[C@H]5[C@](C1)([C@@H]24)[C@H]3[C@@]6(O)[C@@H]7OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO6/c1-10-5-22-8-14-17-21(4)6-13(30-11(2)26)7-23(17)18(22)16(28)15(10)19(31-12(3)27)24(22,29)20(23)25(14)9-21/h13-20,28-29H,1,5-9H2,2-4H3/t13-,14-,15+,16+,17+,18+,19+,20-,21+,22-,23-,24-/m0/s1

> <INCHI_KEY>
OGNUSOJAYIHLNS-BJBSMFCHSA-N

> <FORMULA>
C24H31NO6

> <MOLECULAR_WEIGHT>
429.513

> <EXACT_MASS>
429.215137722

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
70.8250116178742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,5S,8S,9R,10R,11R,14R,16S,17R,18S,19S)-10-(acetyloxy)-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl acetate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.6956941533333338

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.518887185698812

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.863120014423377

> <JCHEM_PKA_STRONGEST_BASIC>
8.931806358259418

> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000001

> <JCHEM_REFRACTIVITY>
107.84949999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5S,8S,9R,10R,11R,14R,16S,17R,18S,19S)-10-(acetyloxy)-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      10.441   0.678   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.699   2.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.576   3.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.180   4.373   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.940   3.422   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   1.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.365   1.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.119  -0.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.870  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.568  -0.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.665   1.464   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.360   2.342   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.055   1.544   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.657  -0.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.212  -0.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.028  -0.969   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.670   0.158   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.321   0.319   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.136   0.095   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.158  -0.323   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       5.301  -1.220   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.895  -1.173   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.659  -2.510   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.199  -2.516   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.884  -3.840   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.393   3.882   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.035   5.907   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.290   6.799   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.145   8.332   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.691   6.158   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.176   2.486   0.000  0.00  0.00           C+0
CONECT    1    2   20                                                       
CONECT    2    1    3    7   31                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11   19                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16   18                                             
CONECT   11   10    6   12                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10                                                       
CONECT   17   13   18   22                                                  
CONECT   18   17   10   19   21                                             
CONECT   19   18    6   20                                                  
CONECT   20   19    1    8                                                  
CONECT   21   18                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   12                                                            
CONECT   27    4   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₁NO₆

Average Mass

429.5130 Da

Monoisotopic Mass

429.21514 Da

IUPAC Name

(1S,3S,5S,8S,9R,10R,11R,14R,16S,17R,18S,19S)-10-(acetyloxy)-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl acetate

Traditional Name

(1S,3S,5S,8S,9R,10R,11R,14R,16S,17R,18S,19S)-10-(acetyloxy)-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@]2(C)CN3[C@H]4C[C@]56CC(=C)[C@@H]7[C@@H](O)[C@H]5[C@](C1)([C@@H]24)[C@H]3[C@@]6(O)[C@@H]7OC(C)=O

InChI Identifier

InChI=1S/C24H31NO6/c1-10-5-22-8-14-17-21(4)6-13(30-11(2)26)7-23(17)18(22)16(28)15(10)19(31-12(3)27)24(22,29)20(23)25(14)9-21/h13-20,28-29H,1,5-9H2,2-4H3/t13-,14-,15+,16+,17+,18+,19+,20-,21+,22-,23-,24-/m0/s1

InChI Key

OGNUSOJAYIHLNS-BJBSMFCHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aconitum coreanum	Plant	KNApSAcK

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	0.42	ALOGPS
logP	-0.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	8.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.85 m³·mol⁻¹	ChemAxon
Polarizability	70.83 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Not Available

Showing NP-Card for Acehytisine (NP0067191)

MOL for NP0067191 (Acehytisine)

3D MOL for NP0067191 (Acehytisine)

3D SDF for NP0067191 (Acehytisine)

3D-SDF for NP0067191 (Acehytisine)

PDB for NP0067191 (Acehytisine)

3D PDB for NP0067191 (Acehytisine)

SMILES for NP0067191 (Acehytisine)

INCHI for NP0067191 (Acehytisine)

Structure for NP0067191 (Acehytisine)

3D Structure for NP0067191 (Acehytisine)