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Showing NP-Card for Stigonemapeptin (NP0010727)

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Record Information
Version2.0
Created at2021-01-05 20:08:52 UTC
Updated at2021-07-15 17:06:54 UTC
NP-MRD IDNP0010727
Secondary Accession NumbersNone
Natural Product Identification
Common NameStigonemapeptin
Provided ByNPAtlasNPAtlas Logo
DescriptionSTIGONEMAPEPTIN belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Stigonemapeptin is found in Stigonema. Stigonemapeptin was first documented in 2012 (PMID: 22483033). Based on a literature review very few articles have been published on STIGONEMAPEPTIN.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010727 (Stigonemapeptin)


  Mrv1652307012121343D          

133137  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0010727 (Stigonemapeptin)

     RDKit          3D

133137  0  0  0  0  0  0  0  0999 V2000
    1.9691   -5.7143   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -4.6311   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -3.4037   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6875   -1.0300   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -0.2021   -2.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -0.4616   -0.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7735    0.0821   -1.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0010727 (Stigonemapeptin)


  Mrv1652307012121343D          

133137  0  0  0  0            999 V2000
    1.9691   -5.7143   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -4.6311   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -3.4037   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -2.4183   -2.0663 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -1.0300   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -0.2021   -2.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -0.4616   -0.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7735    0.0821   -1.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -0.4287   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -1.3964    0.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3004    0.0388   -1.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8178   -0.2881   -2.3772 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9987    0.2843   -3.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9415    1.7625   -3.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437    2.4552   -4.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708    2.4328   -2.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884   -0.5198   -0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    0.3953    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    1.6088    0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242   -0.1491    1.6098 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4438   -0.2458    0.8607 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6917   -1.7134    0.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9966   -2.3074    1.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8389   -1.4786    2.0663 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930   -1.9195    2.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100   -1.1571    2.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    0.6604   -0.1037 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6466    1.6573    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    1.1510   -0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    2.2940   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    2.7985   -2.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    3.1326   -0.5729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7631    3.2029    0.8865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8328    1.9585    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    4.0273    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    3.2009   -1.2216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    3.1486   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    4.2920   -0.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423    2.0996   -0.2906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7622    2.1470   -0.7268 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.7583    4.1821   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4953    5.3306   -1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0612    5.6338   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8214    6.7913   -0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9124    4.8475    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1537    3.6855    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    1.8072    1.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3395    2.9697    2.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    0.5025    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.3996    2.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -0.7502    1.0448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7246   -1.1696    1.9322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5263   -2.3211    1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927   -3.5568    2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1306   -4.6107    1.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2544   -4.4525    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5099   -3.1992    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6514   -2.1835    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -1.7079    0.6356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -2.1606    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -2.6120    2.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505   -2.0801    0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5788   -2.8724   -1.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9260   -3.5039   -0.8550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9442   -2.3632   -0.6819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1576   -2.9398   -0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -2.4048    0.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -3.1847    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -3.7913    1.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532   -6.6675   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -5.6325    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -5.8682    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -4.7892   -2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -2.7524   -3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -1.2575   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.8766   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220    1.1422   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903   -0.0129   -2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8109   -1.4115   -2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -0.1099   -3.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -0.0473   -4.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    2.4565   -4.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.9170   -5.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -1.5240    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135    0.5333    2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2170    0.3121    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3767    0.1912   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2247   -2.0932   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7875   -1.8887    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458   -3.3737    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6934   -2.1771    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643   -2.9338    2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5922    2.6427   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0736    4.9392    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    4.3873    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1113   -1.9840    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0010727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C([H])=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H63N9O13/c1-6-31-41(62)52-33-19-21-38(61)57(46(33)67)36(24-28-11-8-7-9-12-28)47(68)55(5)35(23-29-14-16-30(59)17-15-29)44(65)53-39(26(2)3)48(69)70-27(4)40(45(66)50-31)54-42(63)32(18-20-37(49)60)51-43(64)34-13-10-22-56(34)25-58/h6-9,11-12,14-17,25-27,32-36,38-40,59,61H,10,13,18-24H2,1-5H3,(H2,49,60)(H,50,66)(H,51,64)(H,52,62)(H,53,65)(H,54,63)/b31-6+/t27-,32+,33+,34+,35+,36+,38-,39+,40+/m1/s1

> <INCHI_KEY>
AYAWUVIENREIOR-JPANMKSKSA-N

> <FORMULA>
C48H63N9O13

> <MOLECULAR_WEIGHT>
974.082

> <EXACT_MASS>
973.454533125

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
100.41364907417365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,5S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-{[(2S)-1-formylpyrrolidin-2-yl]formamido}pentanediamide

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
-1.2750340790000003

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.481685622830739

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499003809664094

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623782272355763

> <JCHEM_POLAR_SURFACE_AREA>
316.28

> <JCHEM_REFRACTIVITY>
249.3375

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,5S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-{[(2S)-1-formylpyrrolidin-2-yl]formamido}pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0010727 (Stigonemapeptin)

     RDKit          3D

133137  0  0  0  0  0  0  0  0999 V2000
    1.9691   -5.7143   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -4.6311   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1694   -0.2021   -2.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -0.4616   -0.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7735    0.0821   -1.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8735   -1.3964    0.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0010727 (Stigonemapeptin)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       1.969  -5.714  -0.368  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.917  -4.631  -1.372  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.478  -3.404  -1.030  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.463  -2.418  -2.066  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.688  -1.030  -1.880  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.169  -0.202  -2.699  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.491  -0.462  -0.786  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.773   0.082  -1.200  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.965  -0.429  -0.686  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.874  -1.396   0.158  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.300   0.039  -1.007  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.818  -0.288  -2.377  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.999   0.284  -3.478  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.941   1.763  -3.445  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.044   2.455  -4.289  0.00  0.00           N+0
HETATM   16  O   UNK     0       6.671   2.433  -2.688  0.00  0.00           O+0
HETATM   17  N   UNK     0       7.288  -0.520  -0.061  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.139   0.395   0.652  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.006   1.609   0.427  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.124  -0.149   1.610  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.444  -0.246   0.861  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.692  -1.713   0.732  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.997  -2.307   1.929  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.839  -1.479   2.066  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.593  -1.920   2.589  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.610  -1.157   2.697  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.690   0.660  -0.104  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.647   1.657   0.483  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.655   1.151  -0.853  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.142   2.294  -1.290  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.475   2.799  -2.430  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.854   3.133  -0.573  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.763   3.203   0.887  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.833   1.958   1.692  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.427   4.027   1.331  0.00  0.00           C+0
HETATM   36  N   UNK     0      -2.144   3.201  -1.222  0.00  0.00           N+0
HETATM   37  C   UNK     0      -3.461   3.149  -0.815  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.096   4.292  -0.911  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.342   2.100  -0.291  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.762   2.147  -0.727  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.571   3.333  -0.514  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.758   4.182  -1.608  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.495   5.331  -1.533  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.061   5.634  -0.319  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.821   6.791  -0.193  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.912   4.848   0.778  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.154   3.686   0.663  0.00  0.00           C+0
HETATM   48  N   UNK     0      -4.251   1.807   1.113  0.00  0.00           N+0
HETATM   49  C   UNK     0      -4.340   2.970   2.021  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.091   0.502   1.657  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.470   0.400   2.731  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.610  -0.750   1.045  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.725  -1.170   1.932  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.526  -2.321   1.678  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.293  -3.557   2.209  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.131  -4.611   1.944  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.254  -4.452   1.118  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.510  -3.199   0.565  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.651  -2.184   0.855  0.00  0.00           C+0
HETATM   60  N   UNK     0      -3.648  -1.708   0.636  0.00  0.00           N+0
HETATM   61  C   UNK     0      -2.426  -2.161   1.186  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.124  -2.612   2.311  0.00  0.00           O+0
HETATM   63  C   UNK     0      -1.250  -2.080   0.206  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.579  -2.872  -1.006  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.926  -3.504  -0.855  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.944  -2.363  -0.682  0.00  0.00           C+0
HETATM   67  O   UNK     0      -5.158  -2.940  -0.765  0.00  0.00           O+0
HETATM   68  N   UNK     0       0.003  -2.405   0.833  0.00  0.00           N+0
HETATM   69  C   UNK     0       1.063  -3.185   0.333  0.00  0.00           C+0
HETATM   70  O   UNK     0       1.764  -3.791   1.215  0.00  0.00           O+0
HETATM   71  H   UNK     0       2.153  -6.668  -0.934  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.863  -5.633   0.306  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.021  -5.868   0.178  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.230  -4.789  -2.406  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.271  -2.752  -3.030  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.715  -1.258  -0.029  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.692   0.877  -1.889  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.322   1.142  -0.877  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.890  -0.013  -2.492  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.811  -1.412  -2.512  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.970  -0.110  -3.514  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.466  -0.047  -4.477  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.033   2.457  -4.013  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.422   2.917  -5.125  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.396  -1.524   0.110  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.213   0.533   2.501  0.00  0.00           H+0
HETATM   87  H   UNK     0      11.217   0.312   1.418  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.377   0.191  -0.160  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.225  -2.093  -0.206  0.00  0.00           H+0
HETATM   90  H   UNK     0      11.787  -1.889   0.754  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.746  -3.374   1.758  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.693  -2.177   2.795  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.464  -2.934   2.910  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.217   0.109   0.773  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.684   1.276   0.351  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.506   1.758   1.556  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.592   2.643  -0.029  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.423   4.225  -0.827  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.670   3.840   1.188  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.312   1.109   1.198  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.377   2.144   2.643  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.207   1.695   2.106  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.074   4.939   1.841  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.047   4.387   0.483  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.020   3.485   2.112  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.987   3.357  -2.304  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.979   1.073  -0.758  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.803   1.821  -1.822  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.396   1.329  -0.251  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.311   3.956  -2.589  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.623   5.972  -2.405  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.297   7.630   0.088  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.352   5.067   1.750  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.087   3.058   1.565  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.149   2.771   2.770  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.399   3.009   2.591  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.434   3.916   1.499  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.061  -0.387   0.066  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.408  -0.262   2.062  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.333  -1.268   3.011  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.442  -3.708   2.835  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.936  -5.586   2.369  0.00  0.00           H+0
HETATM  123  H   UNK     0      -8.913  -5.281   0.910  0.00  0.00           H+0
HETATM  124  H   UNK     0      -9.374  -3.094  -0.066  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.848  -1.215   0.424  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.264  -0.979  -0.070  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.886  -3.708  -1.241  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.521  -2.220  -1.920  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.170  -4.021  -1.793  0.00  0.00           H+0
HETATM  130  H   UNK     0      -2.947  -4.138   0.034  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.758  -1.686  -1.508  0.00  0.00           H+0
HETATM  132  H   UNK     0      -5.201  -3.906  -0.541  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.111  -1.984   1.810  0.00  0.00           H+0
CONECT    1    2   71   72   73                                             
CONECT    2    1    3   74                                                  
CONECT    3    2    4   69                                                  
CONECT    4    3    5   75                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   27   76                                             
CONECT    8    7    9   77                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17   78                                             
CONECT   12   11   13   79   80                                             
CONECT   13   12   14   81   82                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   83   84                                                  
CONECT   16   14                                                            
CONECT   17   11   18   85                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24   86                                             
CONECT   21   20   22   87   88                                             
CONECT   22   21   23   89   90                                             
CONECT   23   22   24   91   92                                             
CONECT   24   23   25   20                                                  
CONECT   25   24   26   93                                                  
CONECT   26   25                                                            
CONECT   27    7   28   29   94                                             
CONECT   28   27   95   96   97                                             
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36   98                                             
CONECT   33   32   34   35   99                                             
CONECT   34   33  100  101  102                                             
CONECT   35   33  103  104  105                                             
CONECT   36   32   37  106                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   48  107                                             
CONECT   40   39   41  108  109                                             
CONECT   41   40   42   47                                                  
CONECT   42   41   43  110                                                  
CONECT   43   42   44  111                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44  112                                                       
CONECT   46   44   47  113                                                  
CONECT   47   46   41  114                                                  
CONECT   48   39   49   50                                                  
CONECT   49   48  115  116  117                                             
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   60  118                                             
CONECT   53   52   54  119  120                                             
CONECT   54   53   55   59                                                  
CONECT   55   54   56  121                                                  
CONECT   56   55   57  122                                                  
CONECT   57   56   58  123                                                  
CONECT   58   57   59  124                                                  
CONECT   59   58   54  125                                                  
CONECT   60   52   61   66                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   68  126                                             
CONECT   64   63   65  127  128                                             
CONECT   65   64   66  129  130                                             
CONECT   66   65   67   60  131                                             
CONECT   67   66  132                                                       
CONECT   68   63   69  133                                                  
CONECT   69   68   70    3                                                  
CONECT   70   69                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    2                                                            
CONECT   75    4                                                            
CONECT   76    7                                                            
CONECT   77    8                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   13                                                            
CONECT   83   15                                                            
CONECT   84   15                                                            
CONECT   85   17                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   25                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   28                                                            
CONECT   97   28                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   35                                                            
CONECT  105   35                                                            
CONECT  106   36                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   53                                                            
CONECT  121   55                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   59                                                            
CONECT  126   63                                                            
CONECT  127   64                                                            
CONECT  128   64                                                            
CONECT  129   65                                                            
CONECT  130   65                                                            
CONECT  131   66                                                            
CONECT  132   67                                                            
CONECT  133   68                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  274    0
END
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3D PDB for NP0010727 (Stigonemapeptin)

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SMILES for NP0010727 (Stigonemapeptin)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C([H])=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
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INCHI for NP0010727 (Stigonemapeptin)
InChI=1S/C48H63N9O13/c1-6-31-41(62)52-33-19-21-38(61)57(46(33)67)36(24-28-11-8-7-9-12-28)47(68)55(5)35(23-29-14-16-30(59)17-15-29)44(65)53-39(26(2)3)48(69)70-27(4)40(45(66)50-31)54-42(63)32(18-20-37(49)60)51-43(64)34-13-10-22-56(34)25-58/h6-9,11-12,14-17,25-27,32-36,38-40,59,61H,10,13,18-24H2,1-5H3,(H2,49,60)(H,50,66)(H,51,64)(H,52,62)(H,53,65)(H,54,63)/b31-6+/t27-,32+,33+,34+,35+,36+,38-,39+,40+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-N-[(2S,5S,8S,11R,12S,15E,18S,21R)-2-Benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-({[(2S)-1-formylpyrrolidin-2-yl](hydroxy)methylidene}amino)pentanediimidateGenerator
Chemical FormulaC48H63N9O13
Average Mass974.0820 Da
Monoisotopic Mass973.45453 Da
IUPAC Name(2S)-N-[(2S,5S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-{[(2S)-1-formylpyrrolidin-2-yl]formamido}pentanediamide
Traditional Name(2S)-N-[(2S,5S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-{[(2S)-1-formylpyrrolidin-2-yl]formamido}pentanediamide
CAS Registry NumberNot Available
SMILES
C\C=C1\NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C=O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC1=O)C2=O)C(C)C
InChI Identifier
InChI=1S/C48H63N9O13/c1-6-31-41(62)52-33-19-21-38(61)57(46(33)67)36(24-28-11-8-7-9-12-28)47(68)55(5)35(23-29-14-16-30(59)17-15-29)44(65)53-39(26(2)3)48(69)70-27(4)40(45(66)50-31)54-42(63)32(18-20-37(49)60)51-43(64)34-13-10-22-56(34)25-58/h6-9,11-12,14-17,25-27,32-36,38-40,59,61H,10,13,18-24H2,1-5H3,(H2,49,60)(H,50,66)(H,51,64)(H,52,62)(H,53,65)(H,54,63)/b31-6+/t27-,32+,33+,34+,35+,36+,38-,39+,40+/m1/s1
InChI KeyAYAWUVIENREIOR-JPANMKSKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StigonemaNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassDepsipeptides  
Direct ParentCyclic depsipeptides  
Alternative Parents
Substituents
  • Cyclic depsipeptide
    • 

  • Glutamine or derivatives
    • 

  • Macrolide lactam
    • 

  • Alpha-amino acid ester
    • 

  • Proline or derivatives
    • 

  • Macrolactam
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • N-substituted-alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Pyrrolidine carboxylic acid or derivatives
    • 

  • Pyrrolidine-2-carboxamide
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Delta-lactam
    • 

  • Phenol
    • 

  • Piperidinone
    • 

  • Monocyclic benzene moiety
    • 

  • N-acyl-amine
    • 

  • Fatty amide
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Piperidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Pyrrolidine
    • 

  • Lactam
    • 

  • Carboxamide group
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Primary carboxylic acid amide
    • 

  • Secondary carboxylic acid amide
    • 

  • Alkanolamine
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.6ALOGPS
logP-1.3ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area316.28 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity249.34 m³·mol⁻¹ChemAxon
Polarizability100.41 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA014363  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28528579  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57409770  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kang HS, Krunic A, Orjala J: Stigonemapeptin, an Ahp-containing depsipeptide with elastase inhibitory activity from the bloom-forming freshwater cyanobacterium Stigonema sp. J Nat Prod. 2012 Apr 27;75(4):807-11. doi: 10.1021/np300150h. Epub 2012 Apr 6. [PubMed:22483033  ]