NP-MRD: Showing NP-Card for Phalloine (NP0067733)

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Record Information

Version

2.0

Created at

2022-04-28 12:35:00 UTC

Updated at

2022-04-28 12:35:00 UTC

NP-MRD ID

NP0067733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phalloine

Description

(1S,14S,18R,20R,23S,28S,31R,34R)-18,21,24,26,29,32,35-heptahydroxy-28-(2-hydroxy-2-methylpropyl)-34-[(1R)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]Hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Phalloine is found in Amanita phalloides. Based on a literature review very few articles have been published on (1S,14S,18R,20R,23S,28S,31R,34R)-18,21,24,26,29,32,35-heptahydroxy-28-(2-hydroxy-2-methylpropyl)-34-[(1R)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]Hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282214352D          

 54 58  0  0  1  0            999 V2000
   -2.4164   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  8 25  1  0  0  0  0
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 15 54  1  1  0  0  0
M  END

     RDKit          3D

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 42 40  1  0
 40 41  2  0
 40 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  1
 34 33  1  0
 33 31  1  0
 31 32  2  0
 31 27  1  0
 27 26  1  0
 26 25  1  0
 25 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 16  1  0
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 15 14  1  0
 14 54  1  0
 54 52  1  0
 52 53  2  0
 14 12  1  0
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 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
  8  7  1  0
  7  6  1  0
  6  4  1  0
  4  5  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2 29  1  0
 29 30  2  0
 29 28  1  0
 52 48  1  0
  6 11  1  0
 28 27  1  0
 24 25  1  0
 24 19  1  0
 50 98  1  0
 50 99  1  0
 50100  1  0
 49 97  1  1
 51101  1  0
 48 96  1  6
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 43 91  1  1
 44 92  1  0
 44 93  1  0
 44 94  1  0
 42 90  1  0
 34 80  1  1
 35 81  1  0
 35 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 33 79  1  0
 27 77  1  1
 26 75  1  0
 26 76  1  0
 18 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 15 68  1  0
 15 69  1  0
 14 67  1  1
 54102  1  0
 10 65  1  0
 10 66  1  0
  8 63  1  1
  9 64  1  0
  7 61  1  0
  7 62  1  0
  6 60  1  6
  3 59  1  0
  2 58  1  6
  1 55  1  0
  1 56  1  0
  1 57  1  0
 28 78  1  0
M  END


  Mrv1652304282214352D          

 54 58  0  0  1  0            999 V2000
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   -2.4643    0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -0.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    1.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1847    2.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    1.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    1.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5183    1.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    0.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    0.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4792   -0.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -2.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.7909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5110   -1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -0.8593    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -1.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -0.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3092    0.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3212    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542    2.1586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3018    2.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910    3.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    2.9394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9019    2.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    0.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    3.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    4.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    4.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    3.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    4.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    2.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -0.9509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4955   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -1.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576   -0.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -0.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2889    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170   -0.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  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
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 23 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  2  0  0  0  0
 37 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 33 46  1  6  0  0  0
 29 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  6  0  0  0
 20 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 19 52  1  0  0  0  0
 51 53  1  1  0  0  0
 15 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0067733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)(C)O)NC(=O)[C@@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](NC1=O)C(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H](C)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C35H48N8O10S/c1-15-27(46)38-22-11-20-19-8-6-7-9-21(19)41-33(20)54-14-24(34(52)43-13-18(45)10-25(43)31(50)37-15)40-32(51)26(17(3)44)42-28(47)16(2)36-30(49)23(39-29(22)48)12-35(4,5)53/h6-9,15-18,22-26,41,44-45,53H,10-14H2,1-5H3,(H,36,49)(H,37,50)(H,38,46)(H,39,48)(H,40,51)(H,42,47)/t15-,16+,17+,18+,22-,23-,24+,25+,26+/m0/s1

> <INCHI_KEY>
VVAHMTWEOWYEHQ-ROXGIAATSA-N

> <FORMULA>
C35H48N8O10S

> <MOLECULAR_WEIGHT>
772.88

> <EXACT_MASS>
772.321410952

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.36934943025386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,14S,18R,20R,23S,28S,31R,34R)-18-hydroxy-28-(2-hydroxy-2-methylpropyl)-34-[(1R)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0^{3,11}.0^{4,9}.0^{16,20}]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-3.866220308

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.515862011856267

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.13048477913658

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371195923022375

> <JCHEM_POLAR_SURFACE_AREA>
271.39

> <JCHEM_REFRACTIVITY>
192.7207

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,14S,18R,20R,23S,28S,31R,34R)-18-hydroxy-28-(2-hydroxy-2-methylpropyl)-34-[(1R)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0^{3,11}.0^{4,9}.0^{16,20}]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone

> <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      -4.511  -1.389   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.600   0.149   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.313   0.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.937   0.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.848  -1.234   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.134  -2.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.358  -1.624   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.473  -0.327   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.503   0.864   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.400   2.424   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.918   3.334   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.211   4.301   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.650   3.283   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.203   2.258   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.074   2.729   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.567   3.080   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.189   1.660   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.934   1.852   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.531   0.252   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.494  -1.287   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.388  -2.657   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.072  -4.268   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.344  -1.476   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.821  -2.013   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0       1.316  -1.604   0.000  0.00  0.00           S+0
HETATM   26  N   UNK     0       5.683  -0.586   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       7.456  -0.703   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.024  -2.471   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.096  -0.081   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       9.911   0.985   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.933   2.583   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.512   3.228   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.248   4.029   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       8.030   5.147   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       6.477   5.696   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.703   7.321   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.891   5.487   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       3.550   4.601   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       2.475   3.210   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.041   1.640   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.282   7.041   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.027   8.006   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.806   8.945   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.088   6.786   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.966   9.227   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.527   5.129   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.079  -1.775   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.258  -3.469   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.689  -2.319   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.947  -1.798   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.882  -0.573   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.006   0.693   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.672  -0.554   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.322   1.377   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   39                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   54                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   52                                                  
CONECT   20   19   21   50                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24    8                                                       
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   47                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   11   40                                                  
CONECT   40   39                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   33                                                            
CONECT   47   29   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   20   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51   19                                                       
CONECT   53   51                                                            
CONECT   54   15                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₈N₈O₁₀S

Average Mass

772.8800 Da

Monoisotopic Mass

772.32141 Da

IUPAC Name

(1S,14S,18R,20R,23S,28S,31R,34R)-18-hydroxy-28-(2-hydroxy-2-methylpropyl)-34-[(1R)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0^{3,11}.0^{4,9}.0^{16,20}]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](O)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)(C)O)NC(=O)[C@@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](NC1=O)C(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H](C)C(=O)N2

InChI Identifier

InChI=1S/C35H48N8O10S/c1-15-27(46)38-22-11-20-19-8-6-7-9-21(19)41-33(20)54-14-24(34(52)43-13-18(45)10-25(43)31(50)37-15)40-32(51)26(17(3)44)42-28(47)16(2)36-30(49)23(39-29(22)48)12-35(4,5)53/h6-9,15-18,22-26,41,44-45,53H,10-14H2,1-5H3,(H,36,49)(H,37,50)(H,38,46)(H,39,48)(H,40,51)(H,42,47)/t15-,16+,17+,18+,22-,23-,24+,25+,26+/m0/s1

InChI Key

VVAHMTWEOWYEHQ-ROXGIAATSA-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
Amanita phalloides	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Aryl thioether
Alkylarylthioether
Benzenoid
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrrolidine
Pyrrole
Secondary alcohol
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Thioether
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	-0.71	ALOGPS
logP	-3.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	271.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	192.72 m³·mol⁻¹	ChemAxon
Polarizability	77.37 Å³	ChemAxon
Number of Rings	5	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

163106368

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Phalloine (NP0067733)

MOL for NP0067733 (Phalloine)

3D MOL for NP0067733 (Phalloine)

3D SDF for NP0067733 (Phalloine)

3D-SDF for NP0067733 (Phalloine)

PDB for NP0067733 (Phalloine)

3D PDB for NP0067733 (Phalloine)

SMILES for NP0067733 (Phalloine)

INCHI for NP0067733 (Phalloine)

Structure for NP0067733 (Phalloine)

3D Structure for NP0067733 (Phalloine)