NP-MRD: Showing NP-Card for Voatriafricanine B (NP0331495)

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Record Information

Version

1.0

Created at

2023-02-08 04:01:07 UTC

Updated at

2024-05-14 00:43:31 UTC

NP-MRD ID

NP0331495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Voatriafricanine B

Description

Based on a literature review very few articles have been published on methyl (2R,6R,17R,21S,22R,24R,26S,30S,36R,43R,44S,45R)-40-[(1R,12S,14R,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraen-12-yl]-41,43-dihydroxy-11-methoxy-20,28-dioxa-1,3,13,33-tetraazatridecacyclo[22.18.1.1³,⁶.1²⁶,³³.0²,²².0⁶,¹⁴.0⁷,¹².0¹⁷,²¹.0²⁶,³⁰.0³⁶,⁴³.0³⁷,⁴².0¹⁷,⁴⁵.0³⁶,⁴⁴]Pentatetraconta-7(12),8,10,14,37(42),38,40-heptaene-15-carboxylate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310172220272D          

 87103  0  0  1  0            999 V2000
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -0.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7402    1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4679    0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.3274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0974    0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    0.8389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4317    0.7095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364    1.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3396    1.6937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0077    2.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429    2.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4706    1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8049    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197    2.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    3.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
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 13 14  1  1  0  0  0
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M  END


  Mrv1652310172220272D          

 87103  0  0  1  0            999 V2000
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -0.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0049    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4679    0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.3274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0974    0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5096    3.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7632   -0.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569   -3.5268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0546   -3.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805   -3.5003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0240   -2.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334   -4.2573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0087   -4.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778   -3.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149   -5.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458   -5.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197   -5.0108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1052   -5.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -5.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969   -5.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288   -4.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -5.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -5.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -6.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -6.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -5.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838   -4.9492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2179   -5.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139   -4.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466   -3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -2.0884    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 28  1  6  0  0  0
 25 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
 38 39  1  0  0  0  0
 18 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  6  0  0  0
 38 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 44 50  1  0  0  0  0
 51 50  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
  2 56  1  0  0  0  0
 54 57  1  0  0  0  0
  6 57  1  0  0  0  0
 51 57  1  0  0  0  0
 57 58  1  6  0  0  0
 51 59  1  0  0  0  0
  8 59  1  0  0  0  0
 43 59  1  0  0  0  0
 59 60  1  1  0  0  0
 61 47  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  6  0  0  0
 63 65  1  0  0  0  0
 65 66  1  1  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 65 70  1  0  0  0  0
 70 71  1  1  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 61 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 73 81  1  0  0  0  0
 76 81  1  0  0  0  0
 70 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 84 85  1  0  0  0  0
 63 85  1  0  0  0  0
 85 86  2  0  0  0  0
 86 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12COC[C@@]11C[C@@]3([H])C[C@@]4([H])[C@]5([H])OCC[C@@]55CC(C(=O)OC)=C6NC7=C(C=CC=C7OC)[C@@]66CCN([C@@]56[H])[C@]4([H])N4C5=C(O)C(=CC=C5[C@@]5(CCN(CC2)[C@@]15[H])[C@]34O)[C@@H]1C[C@]2([H])[C@H](C(=O)OC)[C@@]([H])(CC3=C1NC1=CC=CC=C31)N(C)C\C2=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C63H72N6O9/c1-6-32-29-66(2)45-26-39-35-10-7-8-12-44(35)64-48(39)38(25-37(32)47(45)56(72)76-5)36-14-15-43-50(51(36)70)69-54-40(24-34-27-60-31-77-30-33(60)16-20-67-21-18-62(43,58(60)67)63(34,69)73)53-59(19-23-78-53)28-41(55(71)75-4)52-61(17-22-68(54)57(59)61)42-11-9-13-46(74-3)49(42)65-52/h6-15,33-34,37-38,40,45,47,53-54,57-58,64-65,70,73H,16-31H2,1-5H3/b32-6-/t33-,34-,37+,38+,40+,45-,47+,53+,54-,57+,58+,59-,60+,61+,62-,63-/m1/s1

> <INCHI_KEY>
KOBAJGFSKHDCOW-XICISDNBSA-N

> <FORMULA>
C63H72N6O9

> <MOLECULAR_WEIGHT>
1057.302

> <EXACT_MASS>
1056.536077922

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
117.62925454978918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,6R,17R,21S,22R,24R,26S,30S,36R,43R,44S,45R)-40-[(1R,12S,14R,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-41,43-dihydroxy-11-methoxy-20,28-dioxa-1,3,13,33-tetraazatridecacyclo[22.18.1.1^{3,6}.1^{26,33}.0^{2,22}.0^{6,14}.0^{7,12}.0^{17,21}.0^{26,30}.0^{36,43}.0^{37,42}.0^{17,45}.0^{36,44}]pentatetraconta-7(12),8,10,14,37,39,41-heptaene-15-carboxylate

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.35256864416199

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
17

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.134666833151199

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.28796556939886

> <JCHEM_PKA_STRONGEST_BASIC>
9.563053565430272

> <JCHEM_POLAR_SURFACE_AREA>
161.53

> <JCHEM_REFRACTIVITY>
296.79380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,6R,17R,21S,22R,24R,26S,30S,36R,43R,44S,45R)-40-[(1R,12S,14R,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-41,43-dihydroxy-11-methoxy-20,28-dioxa-1,3,13,33-tetraazatridecacyclo[22.18.1.1^{3,6}.1^{26,33}.0^{2,22}.0^{6,14}.0^{7,12}.0^{17,21}.0^{26,30}.0^{36,43}.0^{37,42}.0^{17,45}.0^{36,44}]pentatetraconta-7(12),8,10,14,37,39,41-heptaene-15-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-OCT-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-OCT-22         0                                  
HETATM    1  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       2.116  -0.102   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.876   1.419   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.248   2.118   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.209   1.204   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.637  -0.344   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.607   0.853   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.128   0.611   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       7.649   0.370   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       7.097   1.808   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.618   1.566   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      10.139   1.324   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       9.588   2.762   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       8.101   3.162   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0       9.348   4.284   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.720   4.982   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.681   4.069   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.109   2.521   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.079   3.717   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.599   3.476   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.569   4.672   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.090   4.430   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.018   6.110   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.988   7.306   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.151   2.038   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      15.588   1.485   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      15.507  -0.053   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.019  -0.451   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.620  -1.938   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.708  -3.027   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.196  -2.629   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.595  -1.142   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.083  -0.744   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      19.172  -1.834   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.181   0.841   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.421  -0.680   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.049  -1.378   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      10.690  -0.113   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      11.660   1.083   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      12.630   2.279   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0       9.170   0.128   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0       9.721  -1.310   0.000  0.00  0.00           H+0
HETATM   43  N   UNK     0       8.200  -1.068   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       8.035  -2.917   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.124  -4.007   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.611  -3.609   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.724  -5.494   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.237  -5.892   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.148  -4.802   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.547  -3.315   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.709  -2.023   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.949  -3.544   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.577  -4.243   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       3.219  -2.978   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       1.698  -2.736   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.146  -1.298   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.188  -1.782   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0       4.740  -3.220   0.000  0.00  0.00           H+0
HETATM   59  C   UNK     0       6.679  -0.827   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.158  -0.585   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       9.813  -6.583   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.302  -6.005   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.844  -6.534   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0      13.111  -5.017   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0      12.756  -7.947   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.216  -7.987   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.412  -6.674   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      10.481  -9.340   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      11.285 -10.653   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      12.917  -9.353   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0      13.263 -10.854   0.000  0.00  0.00           H+0
HETATM   72  C   UNK     0      11.405  -9.962   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       9.888  -9.461   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       9.235  -8.066   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0       7.707  -8.256   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0       7.415  -9.768   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       6.095 -10.562   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.124 -12.102   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       7.471 -12.847   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       8.791 -12.053   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       8.762 -10.513   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0      14.530  -9.238   0.000  0.00  0.00           N+0
HETATM   83  C   UNK     0      15.340 -10.548   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      15.333  -7.880   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      14.460  -6.565   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      15.202  -5.215   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      14.403  -3.898   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   56                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7   57                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   59                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   41                                             
CONECT   12   11                                                            
CONECT   13   11   14   15   18                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19   39                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   28   25   36   39                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   18   35   40                                             
CONECT   40   39                                                            
CONECT   41   38   11   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44   59                                                  
CONECT   44   43   45   50                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   61                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   44   51                                                  
CONECT   51   50   52   57   59                                             
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55    2                                                       
CONECT   57   54    6   51   58                                             
CONECT   58   57                                                            
CONECT   59   51    8   43   60                                             
CONECT   60   59                                                            
CONECT   61   47   62   74                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65   85                                             
CONECT   64   63                                                            
CONECT   65   63   66   70                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68                                                            
CONECT   70   65   71   72   82                                             
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   81                                                  
CONECT   74   73   61   75                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   73   76                                                  
CONECT   82   70   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85                                                       
CONECT   85   84   63   86                                                  
CONECT   86   85   87                                                       
CONECT   87   86                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  206    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2R,6R,17R,21S,22R,24R,26S,30S,36R,43R,44S,45R)-40-[(1R,12S,14R,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0,.0,]octadeca-3(11),4,6,8-tetraen-12-yl]-41,43-dihydroxy-11-methoxy-20,28-dioxa-1,3,13,33-tetraazatridecacyclo[22.18.1.1,.1,.0,.0,.0,.0,.0,.0,.0,.0,.0,]pentatetraconta-7(12),8,10,14,37(42),38,40-heptaene-15-carboxylic acid	Generator

Chemical Formula

C₆₃H₇₂N₆O₉

Average Mass

1057.3020 Da

Monoisotopic Mass

1056.53608 Da

IUPAC Name

methyl (2R,6R,17R,21S,22R,24R,26S,30S,36R,43R,44S,45R)-40-[(1R,12S,14R,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-41,43-dihydroxy-11-methoxy-20,28-dioxa-1,3,13,33-tetraazatridecacyclo[22.18.1.1^{3,6}.1^{26,33}.0^{2,22}.0^{6,14}.0^{7,12}.0^{17,21}.0^{26,30}.0^{36,43}.0^{37,42}.0^{17,45}.0^{36,44}]pentatetraconta-7(12),8,10,14,37,39,41-heptaene-15-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12COC[C@@]11C[C@@]3([H])C[C@@]4([H])[C@]5([H])OCC[C@@]55CC(C(=O)OC)=C6NC7=C(C=CC=C7OC)[C@@]66CCN([C@@]56[H])[C@]4([H])N4C5=C(O)C(=CC=C5[C@@]5(CCN(CC2)[C@@]15[H])[C@]34O)[C@@H]1C[C@]2([H])[C@H](C(=O)OC)[C@@]([H])(CC3=C1NC1=CC=CC=C31)N(C)C\C2=C\C

InChI Identifier

InChI=1S/C63H72N6O9/c1-6-32-29-66(2)45-26-39-35-10-7-8-12-44(35)64-48(39)38(25-37(32)47(45)56(72)76-5)36-14-15-43-50(51(36)70)69-54-40(24-34-27-60-31-77-30-33(60)16-20-67-21-18-62(43,58(60)67)63(34,69)73)53-59(19-23-78-53)28-41(55(71)75-4)52-61(17-22-68(54)57(59)61)42-11-9-13-46(74-3)49(42)65-52/h6-15,33-34,37-38,40,45,47,53-54,57-58,64-65,70,73H,16-31H2,1-5H3/b32-6-/t33-,34-,37+,38+,40+,45-,47+,53+,54-,57+,58+,59-,60+,61+,62-,63-/m1/s1

InChI Key

KOBAJGFSKHDCOW-XICISDNBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	sarahszwarc1@gmail.com	Not Available	Not Available	2024-05-12	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	sarahszwarc1@gmail.com	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	sarahszwarc1@gmail.com	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	sarahszwarc1@gmail.com	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	sarahszwarc1@gmail.com	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	sarahszwarc1@gmail.com	Not Available	Not Available	2024-05-12	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
africana		Not Available

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	5.61	ALOGPS
logP	5.35	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	9.56	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	296.79 m³·mol⁻¹	ChemAxon
Polarizability	117.63 Å³	ChemAxon
Number of Rings	17	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fouotsa H, Le Pogam P, Mkounga P, Lannang AM, Bernadat G, Vanheuverzwijn J, Zhou Z, Leblanc K, Rharrabti S, Nkengfack AE, Gallard JF, Fontaine V, Meyer F, Poupon E, Beniddir MA: Voatriafricanines A and B, Trimeric Vobasine-Aspidosperma-Aspidosperma Alkaloids from Voacanga africana. J Nat Prod. 2021 Oct 22;84(10):2755-2761. doi: 10.1021/acs.jnatprod.1c00812. Epub 2021 Sep 26. [PubMed:34569237 ]

Showing NP-Card for Voatriafricanine B (NP0331495)

MOL for NP0331495 (Voatriafricanine B)

3D MOL for NP0331495 (Voatriafricanine B)

3D SDF for NP0331495 (Voatriafricanine B)

3D-SDF for NP0331495 (Voatriafricanine B)

PDB for NP0331495 (Voatriafricanine B)

3D PDB for NP0331495 (Voatriafricanine B)

SMILES for NP0331495 (Voatriafricanine B)

INCHI for NP0331495 (Voatriafricanine B)

Structure for NP0331495 (Voatriafricanine B)

3D Structure for NP0331495 (Voatriafricanine B)