Np mrd loader

Showing NP-Card for Pitipeptolide A (NP0003639)

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Record Information
Version2.0
Created at2020-12-09 00:49:56 UTC
Updated at2021-07-15 16:46:58 UTC
NP-MRD IDNP0003639
Secondary Accession NumbersNone
Natural Product Identification
Common NamePitipeptolide A
Provided ByNPAtlasNPAtlas Logo
Description Pitipeptolide A is found in Lyngbya majuscula. Pitipeptolide A was first documented in 2007 (PMID: 17063408). Based on a literature review very few articles have been published on (3S,9S,13S,16S,19S,24aS)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-1,4,11-trihydroxy-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-13-(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone (PMID: 21341718) (PMID: 21843895).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003639 (Pitipeptolide A)


  Mrv1652307012117103D          

123125  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0003639 (Pitipeptolide A)

     RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
   -6.2452   -4.8576    2.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000   -4.3877    1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8217   -3.8268    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316   -2.4886    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7856   -2.2536    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -2.7539   -0.6995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3084   -2.2963   -1.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556   -1.0573   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -0.9031   -3.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    0.1262   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    1.0981   -2.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    2.3480   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003639 (Pitipeptolide A)


  Mrv1652307012117103D          

123125  0  0  0  0            999 V2000
   -6.2452   -4.8576    2.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000   -4.3877    1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8217   -3.8268    0.5923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2316   -2.4886    0.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7856   -2.2536    0.3501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9060   -2.7539   -0.6995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3084   -2.2963   -1.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556   -1.0573   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -0.9031   -3.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    0.1262   -1.7134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9934    1.0981   -2.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    2.3480   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565    3.2929   -2.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    2.4901   -0.5149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7412    3.8210   -0.0183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2415    3.9699   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    3.9303    1.4977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1182    5.3176    1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275    2.0203   -0.1323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    2.7104    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    2.1955    1.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    3.9431    0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9015    4.1716   -1.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6597    5.5132   -1.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9666    5.6995    0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9589    4.2635    0.5728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    3.4732    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.8360    2.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    2.3182    0.7700 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0598    2.8719    0.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8187    3.8656   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8004    3.5854    1.3435 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1160    4.0975    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    1.4163   -0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.4311   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399    0.5725   -1.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -0.8840    0.2515 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3238   -1.4546    1.0401 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5966   -1.6868    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -2.7994   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947   -3.0119   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6113   -0.7683    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -1.8869   -0.7785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -1.5991   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5881   -4.1003   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -3.2071    0.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1183   -3.6057    1.5250 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8760   -4.8896    1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8763   -4.2606   -0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -4.2767   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -4.4020   -2.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -4.1691   -0.7922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4187   -4.8037   -1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731   -4.9940    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9574   -3.7696    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4037    4.2026   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C#CC([H])([H])C([H])([H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H65N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h1,15,17-18,20-21,27-29,31-33,35-37H,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31-,32-,33-,35-,36-,37-/m0/s1

> <INCHI_KEY>
MGUMDFGKOQUYTD-XXMTWPQQSA-N

> <FORMULA>
C44H65N5O9

> <MOLECULAR_WEIGHT>
808.03

> <EXACT_MASS>
807.478228693

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
88.09410647223952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,9S,13S,16S,19S,24aS)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-13-(propan-2-yl)-docosahydropyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
5.071112714666666

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.414796933834218

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.824331896662818

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8753184581648606

> <JCHEM_POLAR_SURFACE_AREA>
180.52

> <JCHEM_REFRACTIVITY>
216.57030000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,13S,16S,19S,24aS)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-dodecahydro-2H-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003639 (Pitipeptolide A)

     RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
   -6.2452   -4.8576    2.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000   -4.3877    1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8217   -3.8268    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316   -2.4886    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7856   -2.2536    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -2.7539   -0.6995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3084   -2.2963   -1.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556   -1.0573   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -0.9031   -3.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    0.1262   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    1.0981   -2.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    2.3480   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565    3.2929   -2.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    2.4901   -0.5149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7412    3.8210   -0.0183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2415    3.9699   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    3.9303    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    5.3176    1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275    2.0203   -0.1323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    2.7104    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    2.1955    1.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    3.9431    0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9015    4.1716   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    5.5132   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    5.6995    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    4.2635    0.5728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    3.4732    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.8360    2.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    2.3182    0.7700 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0598    2.8719    0.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8187    3.8656   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8004    3.5854    1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    4.0975    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    1.4163   -0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.4311   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399    0.5725   -1.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -0.8840    0.2515 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003639 (Pitipeptolide A)

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      -6.245  -4.858   2.993  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.500  -4.388   1.928  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.822  -3.827   0.592  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.232  -2.489   0.380  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.786  -2.254   0.350  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.906  -2.754  -0.700  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.308  -2.296  -1.993  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.056  -1.057  -2.506  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.151  -0.903  -3.773  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.679   0.126  -1.713  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.993   1.098  -2.540  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.547   2.348  -1.993  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.357   3.293  -2.788  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.326   2.490  -0.515  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.741   3.821  -0.018  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.242   3.970  -0.344  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.680   3.930   1.498  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.118   5.318   1.933  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.028   2.020  -0.132  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.035   2.710   0.465  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.551   2.196   1.532  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.646   3.943   0.048  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.902   4.172  -1.412  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.660   5.513  -1.316  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.967   5.699   0.157  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.959   4.263   0.573  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.882   3.473   1.246  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.037   3.836   2.487  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.693   2.318   0.770  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.060   2.872   0.269  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.819   3.866  -0.874  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.800   3.585   1.343  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.116   4.098   0.796  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.164   1.416  -0.048  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.396   0.431  -0.379  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.640   0.573  -1.433  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.212  -0.884   0.252  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.324  -1.455   1.040  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.597  -1.687   0.341  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.890  -2.799  -0.431  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.095  -3.012  -1.047  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.098  -2.091  -0.918  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.838  -0.973  -0.156  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.611  -0.768   0.466  0.00  0.00           C+0
HETATM   45  N   UNK     0       1.895  -1.887  -0.779  0.00  0.00           N+0
HETATM   46  C   UNK     0       2.497  -1.599  -2.098  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.132  -3.031  -0.634  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.588  -4.100  -1.199  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.170  -3.207   0.094  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.118  -3.606   1.525  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.876  -4.890   1.667  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.132  -3.720   2.369  0.00  0.00           C+0
HETATM   53  N   UNK     0      -0.876  -4.261  -0.614  0.00  0.00           N+0
HETATM   54  C   UNK     0      -2.066  -4.277  -1.307  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.018  -4.402  -2.601  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.494  -4.169  -0.792  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.419  -4.804  -1.860  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.673  -4.994   0.446  0.00  0.00           C+0
HETATM   59  H   UNK     0      -6.027  -5.286   3.936  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.516  -4.575  -0.136  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.957  -3.770   0.510  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.733  -2.059  -0.566  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.721  -1.814   1.174  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.410  -2.546   1.395  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.662  -1.104   0.441  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.930  -2.110  -0.558  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.622   0.540  -1.290  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.958  -0.118  -0.897  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.831   0.874  -3.534  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.059   1.755  -0.059  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.245   4.690  -0.431  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.404   4.203  -1.401  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.628   4.852   0.240  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.770   3.084   0.016  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.656   3.778   1.881  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.366   3.166   1.916  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.181   5.271   2.206  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.501   5.660   2.785  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.030   6.052   1.093  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.867   0.983  -0.340  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.024   4.778   0.453  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.018   4.360  -2.015  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.580   3.410  -1.786  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.588   5.515  -1.878  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.987   6.354  -1.629  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.100   6.129   0.704  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.842   6.249   0.402  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.023   1.783   1.724  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.661   2.067  -0.140  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.932   3.595  -1.453  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.670   4.884  -0.468  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.741   3.927  -1.517  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.033   2.968   2.223  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.215   4.503   1.648  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.907   4.017   1.563  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.361   3.525  -0.121  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.015   5.170   0.473  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.256  -0.856   0.869  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.973  -2.477   1.383  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.517  -0.929   2.003  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.142  -3.564  -0.566  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.262  -3.902  -1.637  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.062  -2.230  -1.393  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.622  -0.235  -0.043  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.507   0.107   1.051  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.328  -0.904  -2.045  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.866  -2.589  -2.495  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.699  -1.301  -2.804  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.668  -2.244   0.109  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.730  -2.824   2.025  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.440  -5.221   0.802  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.132  -5.715   1.875  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.493  -4.859   2.607  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.556  -4.722   2.399  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.875  -3.016   1.941  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.960  -3.346   3.420  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.314  -5.180  -0.598  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.263  -4.117  -2.112  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.746  -5.780  -1.511  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.807  -4.961  -2.757  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.747  -5.643   0.531  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.710  -4.441   1.381  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.493  -5.753   0.354  0.00  0.00           H+0
CONECT    1    2   59                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   60   61                                             
CONECT    4    3    5   62   63                                             
CONECT    5    4    6   64   65                                             
CONECT    6    5    7   56   66                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   67   68                                             
CONECT   11   10   12   69                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19   70                                             
CONECT   15   14   16   17   71                                             
CONECT   16   15   72   73   74                                             
CONECT   17   15   18   75   76                                             
CONECT   18   17   77   78   79                                             
CONECT   19   14   20   80                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26   81                                             
CONECT   23   22   24   82   83                                             
CONECT   24   23   25   84   85                                             
CONECT   25   24   26   86   87                                             
CONECT   26   25   27   22                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34   88                                             
CONECT   30   29   31   32   89                                             
CONECT   31   30   90   91   92                                             
CONECT   32   30   33   93   94                                             
CONECT   33   32   95   96   97                                             
CONECT   34   29   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45   98                                             
CONECT   38   37   39   99  100                                             
CONECT   39   38   40   44                                                  
CONECT   40   39   41  101                                                  
CONECT   41   40   42  102                                                  
CONECT   42   41   43  103                                                  
CONECT   43   42   44  104                                                  
CONECT   44   43   39  105                                                  
CONECT   45   37   46   47                                                  
CONECT   46   45  106  107  108                                             
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53  109                                             
CONECT   50   49   51   52  110                                             
CONECT   51   50  111  112  113                                             
CONECT   52   50  114  115  116                                             
CONECT   53   49   54  117                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58    6                                             
CONECT   57   56  118  119  120                                             
CONECT   58   56  121  122  123                                             
CONECT   59    1                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67   10                                                            
CONECT   68   10                                                            
CONECT   69   11                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   18                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   33                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   57                                                            
CONECT  119   57                                                            
CONECT  120   57                                                            
CONECT  121   58                                                            
CONECT  122   58                                                            
CONECT  123   58                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  250    0
END
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3D PDB for NP0003639 (Pitipeptolide A)

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SMILES for NP0003639 (Pitipeptolide A)
[H]C#CC([H])([H])C([H])([H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
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INCHI for NP0003639 (Pitipeptolide A)
InChI=1S/C44H65N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h1,15,17-18,20-21,27-29,31-33,35-37H,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31-,32-,33-,35-,36-,37-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC44H65N5O9
Average Mass808.0300 Da
Monoisotopic Mass807.47823 Da
IUPAC Name(3S,9S,13S,16S,19S,24aS)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-13-(propan-2-yl)-docosahydropyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone
Traditional Name(3S,9S,13S,16S,19S,24aS)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-dodecahydro-2H-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](NC(=O)C(C)(C)[C@H](CCCC#C)OC(=O)CNC1=O)C(C)C)[C@@H](C)CC
InChI Identifier
InChI=1S/C44H65N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h1,15,17-18,20-21,27-29,31-33,35-37H,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31-,32-,33-,35-,36-,37-/m0/s1
InChI KeyMGUMDFGKOQUYTD-XXMTWPQQSA-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
Lyngbya majusculaNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP4.56ALOGPS
logP5.07ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)11.82ChemAxon
pKa (Strongest Basic)-0.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area180.52 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity216.57 m³·mol⁻¹ChemAxon
Polarizability88.09 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA018786  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9978149  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11803484  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Gunasekera SP, Owle CS, Montaser R, Luesch H, Paul VJ: Malyngamide 3 and cocosamides A and B from the marine cyanobacterium Lyngbya majuscula from Cocos Lagoon, Guam. J Nat Prod. 2011 Apr 25;74(4):871-6. doi: 10.1021/np1008015. Epub 2011 Feb 22. [PubMed:21341718  ] 
  2. Montaser R, Paul VJ, Luesch H: Pitipeptolides C-F, antimycobacterial cyclodepsipeptides from the marine cyanobacterium Lyngbya majuscula from Guam. Phytochemistry. 2011 Nov;72(16):2068-74. doi: 10.1016/j.phytochem.2011.07.014. Epub 2011 Aug 16. [PubMed:21843895  ] 
  3. Cruz-Rivera E, Paul VJ: Chemical deterrence of a cyanobacterial metabolite against generalized and specialized grazers. J Chem Ecol. 2007 Jan;33(1):213-7. doi: 10.1007/s10886-006-9212-y. Epub 2006 Oct  25. [PubMed:17063408  ]