NP-MRD: Showing NP-Card for (+)-Villalstonine (NP0070601)

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Record Information

Version

2.0

Created at

2022-04-28 15:59:50 UTC

Updated at

2022-04-28 15:59:50 UTC

NP-MRD ID

NP0070601

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Villalstonine

Description

Methyl (1R,3S,4S,6S,17S,18S,21R,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetraazaundecacyclo[23.11.2.1⁶,¹⁷.1²⁴,²⁸.0¹,²³.0³,²¹.0⁴,¹⁸.0⁷,¹⁵.0⁹,¹⁴.0²³,³⁰.0³¹,³⁶]Tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate belongs to the class of organic compounds known as pleiocarpaman alkaloids. These are alkaloids with a structure that is based on the pleiocarpaman skeleton. These alkaloids arise from the cyclization of a corynantheine precursor via C-16 to N-1. (+)-Villalstonine is found in Alstonia angustifolia, Alstonia macrophylla, Alstonia macrophylla Wall. , Alstonia muelleriana, Alstonia somersetensis and Alstonia villosa. Based on a literature review very few articles have been published on methyl (1R,3S,4S,6S,17S,18S,21R,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetraazaundecacyclo[23.11.2.1⁶,¹⁷.1²⁴,²⁸.0¹,²³.0³,²¹.0⁴,¹⁸.0⁷,¹⁵.0⁹,¹⁴.0²³,³⁰.0³¹,³⁶]Tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217592D          

 49 59  0  0  1  0            999 V2000
    3.2286    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    1.1855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7378    0.6561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1921   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979   -0.2971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4605   -1.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836   -1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -0.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5244   -0.6776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2654   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5330    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1704    1.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900    1.4741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6489    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.3310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5583    0.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2361    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1882    0.3814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    1.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4920    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3498    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825    0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7574    0.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6219   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0206   -0.0590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3586   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7861   -1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3582   -1.2821    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
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  1  0  0  0
  3 18  1  0  0  0  0
 14 19  1  6  0  0  0
 10 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 28  1  0  0  0  0
  6 29  1  1  0  0  0
  4 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  3 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
  1 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  1  6  0  0  0
 38 45  1  1  0  0  0
 37 46  1  1  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

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 44 43  2  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
 41 36  1  0
 43 42  1  0
  3 35  1  0
 32 33  1  0
 32  8  1  0
 47  8  1  0
 29 10  1  0
 26 11  1  0
 14 13  1  0
 16 21  1  0
 16 15  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 36 87  1  6
 35 86  1  1
 34 84  1  0
 34 85  1  0
 33 83  1  1
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  6
 11 63  1  6
 12 64  1  0
 12 65  1  0
 13 66  1  1
 49 95  1  0
 49 96  1  0
 49 97  1  0
 25 76  1  6
 24 74  1  0
 24 75  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 20 70  1  0
 19 69  1  0
 18 68  1  0
 17 67  1  0
 26 77  1  6
 27 78  1  0
 27 79  1  0
 30 80  1  0
 30 81  1  0
 30 82  1  0
 46 94  1  0
 45 93  1  0
 44 92  1  0
 43 91  1  0
  4 54  1  0
  4 55  1  0
  2 53  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
M  END


  Mrv1652304282217592D          

 49 59  0  0  1  0            999 V2000
    3.2286    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    1.1855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7378    0.6561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1921   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979   -0.2971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4605   -1.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836   -1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -0.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5244   -0.6776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2654   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5330    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1704    1.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900    1.4741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6489    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.3310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5583    0.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2361    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1882    0.3814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    1.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4920    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3498    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825    0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7574    0.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6472    2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651    0.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187    1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -0.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0206   -0.0590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4598    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    1.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    0.9893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4306    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861   -1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -1.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -1.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -1.2821    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
  9  8  1  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  1  0  0  0
  3 18  1  0  0  0  0
 14 19  1  6  0  0  0
 10 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 28  1  0  0  0  0
  6 29  1  1  0  0  0
  4 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  3 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
  1 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  1  6  0  0  0
 38 45  1  1  0  0  0
 37 46  1  1  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H]1[C@H]2C[C@@H]3N(CC[C@@]45C[C@H]6[C@H]7C[C@@H]8N(C)[C@@H](CC9=C8N(C)C8=CC=CC=C98)[C@H]7CO[C@]6(C)O[C@@]34N1C1=C5C=CC=C1)C\C2=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3/b23-6-/t25-,26-,28-,30-,33-,34-,35-,37+,39+,40-,41-/m0/s1

> <INCHI_KEY>
XXNYZYBYNFRERU-DIUDGSACSA-N

> <FORMULA>
C41H48N4O4

> <MOLECULAR_WEIGHT>
660.859

> <EXACT_MASS>
660.367556042

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.68417642264603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,3S,4S,6S,17S,18S,21R,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetraazaundecacyclo[23.11.2.1^{6,17}.1^{24,28}.0^{1,23}.0^{3,21}.0^{4,18}.0^{7,15}.0^{9,14}.0^{23,30}.0^{31,36}]tetraconta-7(15),9,11,13,31(36),32,34-heptaene-29-carboxylate

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
5.9353044760000016

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
7.53516733757775

> <JCHEM_POLAR_SURFACE_AREA>
59.41000000000001

> <JCHEM_REFRACTIVITY>
190.27499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,3S,4S,6S,17S,18S,21R,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetraazaundecacyclo[23.11.2.1^{6,17}.1^{24,28}.0^{1,23}.0^{3,21}.0^{4,18}.0^{7,15}.0^{9,14}.0^{23,30}.0^{31,36}]tetraconta-7(15),9,11,13,31(36),32,34-heptaene-29-carboxylate

> <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       6.027   4.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.574   3.915   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.970   2.213   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.977   1.225   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.825  -0.361   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.516  -0.555   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.193  -1.938   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.729  -2.043   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.589  -0.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.046  -1.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.429  -0.588   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.928   0.869   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.251   2.252   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.795   2.752   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.411   2.075   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.912   0.618   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.375   0.723   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.774   2.277   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      13.418   0.712   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      12.118   1.538   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      16.358   3.323   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      17.718   2.602   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.453   1.085   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.634   0.097   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.080   0.625   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.346   2.142   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.165   3.131   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.141   4.848   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.628  -1.812   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       6.468   0.027   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       8.596   0.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.185   1.432   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.248   2.654   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.721   2.454   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.132   1.031   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.069  -0.191   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.259  -0.956   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.772  -0.110   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.725   1.237   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.207   0.980   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.669  -0.463   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.258   2.815   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       4.862   3.146   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       5.569   1.847   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.537   0.749   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.201  -2.495   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.504  -3.315   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.839  -3.213   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.535  -2.393   0.000  0.00  0.00           C+0
CONECT    1    2   43                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18   32                                             
CONECT    4    3    5   30   44                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   17   29                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15    9   17                                                  
CONECT   17   16    6   18                                                  
CONECT   18   17    3                                                       
CONECT   19   14   10   20                                                  
CONECT   20   19                                                            
CONECT   21   13   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   12   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   21                                                            
CONECT   29    6                                                            
CONECT   30    4   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31    3   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   30   38   46                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42    1   44                                                  
CONECT   44   43    4   45                                                  
CONECT   45   44   38                                                       
CONECT   46   37   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  118    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,3S,4S,6S,17S,18S,21R,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetraazaundecacyclo[23.11.2.1,.1,.0,.0,.0,.0,.0,.0,.0,]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylic acid	Generator

Chemical Formula

C₄₁H₄₈N₄O₄

Average Mass

660.8590 Da

Monoisotopic Mass

660.36756 Da

IUPAC Name

methyl (1R,3S,4S,6S,17S,18S,21R,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetraazaundecacyclo[23.11.2.1^{6,17}.1^{24,28}.0^{1,23}.0^{3,21}.0^{4,18}.0^{7,15}.0^{9,14}.0^{23,30}.0^{31,36}]tetraconta-7(15),9,11,13,31(36),32,34-heptaene-29-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H]1[C@H]2C[C@@H]3N(CC[C@@]45C[C@H]6[C@H]7C[C@@H]8N(C)[C@@H](CC9=C8N(C)C8=CC=CC=C98)[C@H]7CO[C@]6(C)O[C@@]34N1C1=C5C=CC=C1)C\C2=C\C

InChI Identifier

InChI=1S/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3/b23-6-/t25-,26-,28-,30-,33-,34-,35-,37+,39+,40-,41-/m0/s1

InChI Key

XXNYZYBYNFRERU-DIUDGSACSA-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
Alstonia angustifolia	Plant	KNApSAcK
Alstonia macrophylla	LOTUS Database	35616633
Alstonia macrophylla Wall.	Plant	KNApSAcK
Alstonia muelleriana	LOTUS Database	35616633
Alstonia somersetensis	Plant	KNApSAcK
Alstonia villosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pleiocarpaman alkaloids. These are alkaloids with a structure that is based on the pleiocarpaman skeleton. These alkaloids arise from the cyclization of a corynantheine precursor via C-16 to N-1.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Pleiocarpaman alkaloids

Sub Class

Not Available

Direct Parent

Pleiocarpaman alkaloids

Alternative Parents

Substituents

Pleiocarpaman skeleton
Macroline skeleton
Indolo[3,2-1de][1,5]naphthyridine
Pyridoindole
Beta-carboline
Alpha-amino acid ester
Diazanaphthalene
N-alkylindole
3-alkylindole
Quinolizidine
Naphthyridine
Azaspirodecane
Alpha-amino acid or derivatives
Piperidinecarboxylic acid
Indole or derivatives
Indole
Dialkylarylamine
Ketal
Aralkylamine
Benzenoid
Substituted pyrrole
Piperidine
Oxane
N-methylpyrrole
Heteroaromatic compound
Methyl ester
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	4.62	ALOGPS
logP	5.94	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	7.54	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.41 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	190.28 m³·mol⁻¹	ChemAxon
Polarizability	72.68 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

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

163053122

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Villalstonine (NP0070601)

MOL for NP0070601 ((+)-Villalstonine)

3D MOL for NP0070601 ((+)-Villalstonine)

3D SDF for NP0070601 ((+)-Villalstonine)

3D-SDF for NP0070601 ((+)-Villalstonine)

PDB for NP0070601 ((+)-Villalstonine)

3D PDB for NP0070601 ((+)-Villalstonine)

SMILES for NP0070601 ((+)-Villalstonine)

INCHI for NP0070601 ((+)-Villalstonine)

Structure for NP0070601 ((+)-Villalstonine)

3D Structure for NP0070601 ((+)-Villalstonine)