NP-MRD: Showing NP-Card for Acoforestinine (NP0138899)

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Record Information

Version

1.0

Created at

2022-06-29 19:22:18 UTC

Updated at

2022-06-29 19:22:18 UTC

NP-MRD ID

NP0138899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acoforestinine

Description

8-Ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl 4-methoxybenzoate belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. Acoforestinine is found in Aconitum forrestii. 8-Ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl 4-methoxybenzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191522392D          

 46 52  0  0  0  0            999 V2000
    4.3938    3.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    3.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    2.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166    2.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    0.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938    0.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -0.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007   -1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568   -2.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -3.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039   -3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356   -1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -0.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    0.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    3.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    4.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    2.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -0.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -1.2889    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 26 44  1  0  0  0  0
 31 44  1  0  0  0  0
 27 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

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    0.5275   -3.1356   -1.1751 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2545   -3.8644   -0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -5.1650   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -1.9015   -1.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
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 27 71  1  1
 29 72  1  0
 29 73  1  0
 29 74  1  0
M  END


  Mrv1533004191522392D          

 46 52  0  0  0  0            999 V2000
    4.3938    3.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    3.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    2.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166    2.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    0.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938    0.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -0.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007   -1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568   -2.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -3.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039   -3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356   -1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -0.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    0.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    3.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    4.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    2.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -0.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -1.2889    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 26 44  1  0  0  0  0
 31 44  1  0  0  0  0
 27 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC12CC(OC)C3(O)CC(C1C3OC(=O)C1=CC=C(OC)C=C1)C13C4C2C(OC)C1C(COC)(CN4CC)C(O)CC3OC

> <INCHI_IDENTIFIER>
InChI=1S/C35H51NO10/c1-8-36-17-32(18-40-3)22(37)14-23(42-5)35-21-15-33(39)24(43-6)16-34(45-9-2,26(29(35)36)27(44-7)28(32)35)25(21)30(33)46-31(38)19-10-12-20(41-4)13-11-19/h10-13,21-30,37,39H,8-9,14-18H2,1-7H3

> <INCHI_KEY>
YBCOIJNAMJAFSO-UHFFFAOYSA-N

> <FORMULA>
C35H51NO10

> <MOLECULAR_WEIGHT>
645.79

> <EXACT_MASS>
645.351296846

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.92575126574295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
0.5482120763333338

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.504683824815341

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.85354066582795

> <JCHEM_PKA_STRONGEST_BASIC>
10.152845526518155

> <JCHEM_POLAR_SURFACE_AREA>
125.38000000000002

> <JCHEM_REFRACTIVITY>
167.51909999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       8.202   7.364   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.663   7.416   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.808   6.043   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.869   4.366   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.423   4.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.624   3.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.200   4.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.044   5.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.192   2.104   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.692   1.357   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.649   0.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.183   1.868   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.052   2.871   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.303   1.578   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.388   0.206   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.490  -0.984   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.992  -0.643   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.035  -2.455   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.081  -3.585   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.626  -5.056   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.124  -5.398   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.669  -6.869   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.167  -7.210   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.078  -4.268   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.533  -2.797   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.645   2.606   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.918   1.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.884  -0.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.390   0.338   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.572  -1.050   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.985   1.881   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.586   1.203   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.200   1.373   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.825   2.781   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.365   3.341   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.449   4.628   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       0.688   6.392   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.952   7.953   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.007   4.453   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.101   4.766   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.199   4.135   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.613   5.103   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.052   5.230   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.344   2.480   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.397  -0.730   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.809  -2.406   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13   40                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   11   14                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12    4   14                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   18                                                       
CONECT   26   12   27   39   44                                             
CONECT   27   26   28   45                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35   44                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   26   40                                                  
CONECT   40   39    4   41                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   26   31                                                  
CONECT   45   27   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Value	Source
8-Ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl 4-methoxybenzoic acid	Generator
8-Ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoic acid	Generator

Chemical Formula

C₃₅H₅₁NO₁₀

Average Mass

645.7900 Da

Monoisotopic Mass

645.35130 Da

IUPAC Name

8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

Traditional Name

8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

CAS Registry Number

110011-77-3

SMILES

CCOC12CC(OC)C3(O)CC(C1C3OC(=O)C1=CC=C(OC)C=C1)C13C4C2C(OC)C1C(COC)(CN4CC)C(O)CC3OC

InChI Identifier

InChI=1S/C35H51NO10/c1-8-36-17-32(18-40-3)22(37)14-23(42-5)35-21-15-33(39)24(43-6)16-34(45-9-2,26(29(35)36)27(44-7)28(32)35)25(21)30(33)46-31(38)19-10-12-20(41-4)13-11-19/h10-13,21-30,37,39H,8-9,14-18H2,1-7H3

InChI Key

YBCOIJNAMJAFSO-UHFFFAOYSA-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
Aconitum forrestii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
P-methoxybenzoic acid or derivatives
Benzoate ester
Quinolidine
Alkaloid or derivatives
Benzoic acid or derivatives
Anisole
Methoxybenzene
Phenoxy compound
Benzoyl
Phenol ether
Azepane
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Piperidine
Cyclic alcohol
Tertiary alcohol
Amino acid or derivatives
Tertiary aliphatic amine
Carboxylic acid ester
Tertiary amine
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Amine
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.47	ALOGPS
logP	0.55	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	10.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	125.38 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	167.52 m³·mol⁻¹	ChemAxon
Polarizability	69.93 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13817029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Acoforestinine (NP0138899)

MOL for NP0138899 (Acoforestinine)

3D MOL for NP0138899 (Acoforestinine)

3D SDF for NP0138899 (Acoforestinine)

3D-SDF for NP0138899 (Acoforestinine)

PDB for NP0138899 (Acoforestinine)

3D PDB for NP0138899 (Acoforestinine)

SMILES for NP0138899 (Acoforestinine)

INCHI for NP0138899 (Acoforestinine)

Structure for NP0138899 (Acoforestinine)

3D Structure for NP0138899 (Acoforestinine)