NP-MRD: Showing NP-Card for (3s,6s,12r,26s)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione (NP0154763)

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Record Information

Version

2.0

Created at

2022-09-02 11:43:30 UTC

Updated at

2022-09-02 11:43:30 UTC

NP-MRD ID

NP0154763

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,12r,26s)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione

Description

Nostocyclopeptide M1 belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (3s,6s,12r,26s)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione was first documented in 2011 (PMID: 21214185). Based on a literature review very few articles have been published on Nostocyclopeptide M1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213432D          

 64 69  0  0  1  0            999 V2000
    2.7386    0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    2.2447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0005    2.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    2.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    1.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    2.6499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1977    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169    2.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    3.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    3.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    3.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    4.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2014    4.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186    4.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6013    4.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    5.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    5.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    6.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567    6.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408    7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536    7.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    8.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504    8.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792    7.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0920    7.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    6.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824    6.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    6.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    7.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    7.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    7.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    7.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    8.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    9.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    9.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    9.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   10.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    9.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    8.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    6.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    6.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    5.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    5.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    6.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    6.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    8.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    8.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    8.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    7.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.0068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029    4.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    4.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    2.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    2.2983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5292    1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    3.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    1.9220    0.0000 O   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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  1  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  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 31 22  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 43 34  1  4  0  0  0
 43 44  2  0  0  0  0
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 45 46  1  0  0  0  0
 46 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
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 47 53  1  0  0  0  0
 54 45  1  4  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 57 62  1  0  0  0  0
 62 63  1  0  0  0  0
  4 63  1  0  0  0  0
 63 64  2  0  0  0  0
M  END

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
   -5.6048   -0.4121   -2.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -0.0214   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -0.7529    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    0.0970   -0.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7969   -0.9690   -1.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -1.9286   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783   -1.9037   -1.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873   -3.3066   -1.3621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5979   -3.6350   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -5.1628   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -5.5235   -1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -4.3309   -1.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -4.1967   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -4.8703   -1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254   -3.4291    0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5297   -5.0069    1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6174   -6.3318   -1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2515    1.3747    1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    2.2473    2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    3.5927    2.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9236    3.5806    1.4373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1788    4.7519    2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768    2.4420    2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    1.8600    0.9577 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3192   -0.1167    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2524   -2.4157    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61123  1  0
M  END


  Mrv1652309022213432D          

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M  END
> <DATABASE_ID>
NP0154763

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](CCO)N=C(O)C(CC2=CC=C(O)C=C2)N=C(O)C(CC2=CC=C(O)C=C2)N=CC(CC2=CC=C(O)C=C2)N=C(O)C2C[C@H](C)CN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H59N7O10/c1-27(2)41-47(64)54-26-28(3)21-40(54)45(62)49-32(22-29-6-12-33(56)13-7-29)25-48-37(23-30-8-14-34(57)15-9-30)42(59)51-38(24-31-10-16-35(58)17-11-31)43(60)50-36(18-20-55)46(63)53-19-4-5-39(53)44(61)52-41/h6-17,25,27-28,32,36-41,55-58H,4-5,18-24,26H2,1-3H3,(H,49,62)(H,50,60)(H,51,59)(H,52,61)/t28-,32?,36+,37?,38?,39-,40?,41-/m0/s1

> <INCHI_KEY>
DVUWQGYGLZYWGL-QCSTXCLLSA-N

> <FORMULA>
C47H59N7O10

> <MOLECULAR_WEIGHT>
882.028

> <EXACT_MASS>
881.432341128

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
93.53725726497055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,12R,26S)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-26-methyl-3-(propan-2-yl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{6,10}]heptacosa-4,13,16,19,22-pentaene-2,11-dione

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
4.237314635799796

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.9264136800447718

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.131231478002713

> <JCHEM_PKA_STRONGEST_BASIC>
3.5446169565248575

> <JCHEM_POLAR_SURFACE_AREA>
264.25999999999993

> <JCHEM_REFRACTIVITY>
237.53230000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12R,26S)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{6,10}]heptacosa-4,13,16,19,22-pentaene-2,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.112   1.761   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.365   2.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.767   2.021   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.215   4.190   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.468   5.086   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.759   4.247   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.679   2.709   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.131   4.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.569   4.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.538   5.592   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.565   6.469   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.212   6.484   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      11.673   6.971   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.084   6.356   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.982   8.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.443   8.967   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.595   7.945   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.056   8.432   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      10.829   9.502   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      11.360  10.948   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.877  11.211   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.373  12.130   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.903  13.576   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.420  13.839   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.950  15.285   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.467  15.549   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.455  14.367   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.972  14.631   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.924  12.921   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.407  12.657   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       8.855  11.866   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.055  13.182   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.795  14.533   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.516  13.147   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.716  14.463   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.456  15.814   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.656  17.130   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.396  18.481   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.935  18.515   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.675  19.866   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.735  17.199   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.995  15.849   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       5.776  11.797   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       4.249  11.992   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.316  10.767   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.788  10.962   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.193  12.382   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.334  12.578   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.929  13.998   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.004  15.223   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.591  16.644   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.531  15.028   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.126  13.608   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       3.910   9.346   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       2.805   8.273   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.324   8.694   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.182   6.780   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.324   5.501   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.275   4.290   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.854   2.809   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.307   4.955   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       4.663   6.360   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       4.813   4.827   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       3.898   3.588   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   63                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   22   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
CONECT   43   34   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   47                                                       
CONECT   54   45   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   57   63                                                  
CONECT   63   62    4   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₅₉N₇O₁₀

Average Mass

882.0280 Da

Monoisotopic Mass

881.43234 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](CCO)N=C(O)C(CC2=CC=C(O)C=C2)N=C(O)C(CC2=CC=C(O)C=C2)N=CC(CC2=CC=C(O)C=C2)N=C(O)C2C[C@H](C)CN2C1=O

InChI Identifier

InChI=1S/C47H59N7O10/c1-27(2)41-47(64)54-26-28(3)21-40(54)45(62)49-32(22-29-6-12-33(56)13-7-29)25-48-37(23-30-8-14-34(57)15-9-30)42(59)51-38(24-31-10-16-35(58)17-11-31)43(60)50-36(18-20-55)46(63)53-19-4-5-39(53)44(61)52-41/h6-17,25,27-28,32,36-41,55-58H,4-5,18-24,26H2,1-3H3,(H,49,62)(H,50,60)(H,51,59)(H,52,61)/t28-,32?,36+,37?,38?,39-,40?,41-/m0/s1

InChI Key

DVUWQGYGLZYWGL-QCSTXCLLSA-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

Not Available

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
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Imine
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	2.84	ALOGPS
logS	-4.4	ALOGPS

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

146683701

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Herfindal L, Myhren L, Kleppe R, Krakstad C, Selheim F, Jokela J, Sivonen K, Doskeland SO: Nostocyclopeptide-M1: a potent, nontoxic inhibitor of the hepatocyte drug transporters OATP1B3 and OATP1B1. Mol Pharm. 2011 Apr 4;8(2):360-7. doi: 10.1021/mp1002224. Epub 2011 Jan 24. [PubMed:21214185 ]
LOTUS database [Link]

Showing NP-Card for (3s,6s,12r,26s)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione (NP0154763)

MOL for NP0154763 ((3s,6s,12r,26s)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D MOL for NP0154763 ((3s,6s,12r,26s)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D SDF for NP0154763 ((3s,6s,12r,26s)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D-SDF for NP0154763 ((3s,6s,12r,26s)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

PDB for NP0154763 ((3s,6s,12r,26s)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D PDB for NP0154763 ((3s,6s,12r,26s)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

SMILES for NP0154763 ((3s,6s,12r,26s)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

INCHI for NP0154763 ((3s,6s,12r,26s)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

Structure for NP0154763 ((3s,6s,12r,26s)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D Structure for NP0154763 ((3s,6s,12r,26s)-5,14,17,23-tetrahydroxy-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)