NP-MRD: Showing NP-Card for Verticilide A3 (NP0010695)

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Record Information

Version

2.0

Created at

2021-01-05 20:07:38 UTC

Updated at

2021-07-15 17:06:49 UTC

NP-MRD ID

NP0010695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Verticilide A3

Provided By

NPAtlas

Description

6-Heptyl-3,4,9,10,15,16,21,22-octamethyl-12,18,24-tripentyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octone 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. Verticilide A3 is found in Verticillium sp. FKI-2679. Based on a literature review very few articles have been published on 6-heptyl-3,4,9,10,15,16,21,22-octamethyl-12,18,24-tripentyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

142142  0  0  0  0            999 V2000
   10.7895    1.0092    2.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091    0.6276    1.8072 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5442    0.3209    2.3328 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5847   -0.0761    1.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4553    1.0438    0.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4987    0.6666   -0.8833 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1158    0.3653   -0.3898 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1996    0.0209   -1.5422 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8862   -0.2631   -1.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    0.5678   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.0071   -1.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    2.0566   -1.1602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6631    2.4375    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139    2.7209   -2.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    2.8753   -3.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    3.2125   -2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    2.7812   -3.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094    4.1824   -1.1657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0908    5.4991   -1.1471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6199    6.5491   -0.2513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6433    6.2570    1.2142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2055    7.4785    1.9705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6020    7.7834    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555    3.6467    0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024    2.7838    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    2.0577    1.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534    2.5899   -0.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0275    3.9183   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906    1.9280    0.9210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    2.7194    2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    0.6472    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9656   -0.0177    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    0.0232   -0.4902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6383    0.2589   -0.6457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9973    1.7056   -0.6731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4860    1.8714   -0.8286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2558    1.2360    0.2993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9040    1.8218    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859   -1.2983   -0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -2.2457    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476   -3.1154    0.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -2.3588    0.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4332   -2.5896    1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -3.4273   -0.6557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501   -4.2438   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -3.7463   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450   -3.9455   -2.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -3.8830    0.0055 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6031   -5.3443   -0.0318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5832   -6.2193    0.3993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1031   -7.6621    0.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2096   -8.6133    0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6909  -10.0318    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -2.9646   -0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -2.9602   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -2.9474    0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829   -2.9676   -1.8037 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9550   -4.3657   -2.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532   -2.5198   -1.9175 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039   -3.4950   -1.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594   -1.1940   -2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483   -0.9691   -3.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188    1.0606    3.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2874    1.9932    2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    0.2250    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8666    1.5312    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3101   -0.2377    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1502    1.1173    2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6324   -0.5872    2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011   -0.3194    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9824   -0.9775    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449    1.1803   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405    1.9675    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    1.4896   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -0.2175   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -0.5479    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    1.1525    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    0.8727   -2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    2.2655   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    2.1067    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    1.8503    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    3.5185    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.8632   -3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    2.8300   -4.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    2.1239   -3.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    4.4663   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    5.9495   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961    5.3594   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    6.8285   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    7.5244   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    6.1467    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5193    8.3253    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    6.8585    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    8.4519    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    8.3447    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    2.0290   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532    3.8836    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8961    3.6726    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    2.8972    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

142142  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012121333D          

142142  0  0  0  0            999 V2000
   10.7895    1.0092    2.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0010695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])N1C(=O)[C@@]([H])(OC(=O)[C@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H80N4O12/c1-13-17-21-22-26-30-38-42(54)50(12)33(7)45(57)61-36(28-24-19-15-3)40(52)48(10)31(5)43(55)59-35(27-23-18-14-2)39(51)47(9)32(6)44(56)60-37(29-25-20-16-4)41(53)49(11)34(8)46(58)62-38/h31-38H,13-30H2,1-12H3/t31-,32+,33+,34+,35+,36-,37+,38+/m1/s1

> <INCHI_KEY>
KZFLZAJZRKYSKL-UHFFFAOYSA-N

> <FORMULA>
C46H80N4O12

> <MOLECULAR_WEIGHT>
881.162

> <EXACT_MASS>
880.577274032

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.31952637287819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S,21R,24R)-6-heptyl-3,4,9,10,15,16,21,22-octamethyl-12,18,24-tripentyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octone

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
7.833245589999999

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.394662975174963

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.968296705244097

> <JCHEM_PKA_STRONGEST_BASIC>
-5.763969996235754

> <JCHEM_POLAR_SURFACE_AREA>
186.44

> <JCHEM_REFRACTIVITY>
232.67680000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S,21R,24R)-6-heptyl-3,4,9,10,15,16,21,22-octamethyl-12,18,24-tripentyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

142142  0  0  0  0  0  0  0  0999 V2000
   10.7895    1.0092    2.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
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 60142  1  0
M  END

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      10.790   1.009   2.988  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.909   0.628   1.807  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.544   0.321   2.333  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.585  -0.076   1.229  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.455   1.044   0.233  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.499   0.667  -0.883  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.116   0.365  -0.390  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.200   0.021  -1.542  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.886  -0.263  -1.081  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.808   0.568  -1.283  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.706  -0.007  -1.586  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.893   2.057  -1.160  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.663   2.438   0.255  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.114   2.721  -2.166  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.805   2.875  -3.478  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.187   3.212  -2.115  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.018   2.781  -3.022  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.809   4.182  -1.166  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.091   5.499  -1.147  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.620   6.549  -0.251  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.643   6.257   1.214  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.206   7.479   1.970  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.602   7.783   1.506  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.056   3.647   0.084  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.002   2.784   0.522  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.728   2.058   1.536  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.353   2.590  -0.066  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.027   3.918  -0.393  0.00  0.00           C+0
HETATM   29  N   UNK     0      -4.191   1.928   0.921  0.00  0.00           N+0
HETATM   30  C   UNK     0      -4.416   2.719   2.148  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.762   0.647   0.788  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.966  -0.018   1.837  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.143   0.023  -0.490  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.638   0.259  -0.646  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.997   1.706  -0.673  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.486   1.871  -0.829  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.256   1.236   0.299  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.904   1.822   1.638  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.786  -1.298  -0.661  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.249  -2.246   0.116  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.848  -3.115   0.830  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.743  -2.359   0.206  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.433  -2.590   1.669  0.00  0.00           C+0
HETATM   44  N   UNK     0      -2.278  -3.427  -0.656  0.00  0.00           N+0
HETATM   45  C   UNK     0      -3.350  -4.244  -1.281  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.940  -3.746  -0.948  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.645  -3.946  -2.178  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.185  -3.883   0.006  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.603  -5.344  -0.032  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.583  -6.219   0.399  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.103  -7.662   0.344  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.210  -8.613   0.755  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.691 -10.032   0.685  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.192  -2.965  -0.115  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.507  -2.960  -0.396  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.416  -2.947   0.481  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.983  -2.968  -1.804  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.955  -4.366  -2.420  0.00  0.00           C+0
HETATM   59  N   UNK     0       4.353  -2.520  -1.918  0.00  0.00           N+0
HETATM   60  C   UNK     0       5.404  -3.495  -1.714  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.759  -1.194  -2.218  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.648  -0.969  -3.105  0.00  0.00           O+0
HETATM   63  H   UNK     0      10.219   1.061   3.916  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.287   1.993   2.834  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.588   0.225   3.069  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.867   1.531   1.147  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.310  -0.238   1.265  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.150   1.117   2.978  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.632  -0.587   2.992  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.601  -0.319   1.700  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.982  -0.978   0.746  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.445   1.180  -0.261  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.141   1.968   0.735  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.496   1.490  -1.624  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.962  -0.218  -1.390  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.185  -0.548   0.273  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.716   1.153   0.253  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.181   0.873  -2.247  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.993   2.265  -1.356  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.600   2.107   0.818  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.869   1.850   0.759  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.634   3.519   0.430  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.306   3.863  -3.534  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.084   2.830  -4.311  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.599   2.124  -3.544  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.851   4.466  -1.555  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.128   5.949  -2.196  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.996   5.359  -0.871  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.657   6.829  -0.596  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.050   7.524  -0.352  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.392   6.147   1.610  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.212   5.376   1.494  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.272   7.136   3.037  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.519   8.325   1.942  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.119   6.859   1.212  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.514   8.452   0.618  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.164   8.345   2.270  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.301   2.029  -1.025  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.053   3.884   0.028  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.539   4.778   0.096  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.184   4.046  -1.491  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.896   3.673   2.144  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.494   2.897   2.208  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.137   2.099   3.028  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.660   0.597  -1.334  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.950  -0.232  -1.575  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.102  -0.208   0.268  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.731   2.200   0.293  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.479   2.205  -1.506  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.766   2.949  -0.855  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.797   1.435  -1.790  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.108   0.151   0.365  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.337   1.403   0.128  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.387   1.086   2.287  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.238   2.713   1.566  0.00  0.00           H+0
HETATM  116  H   UNK     0      -9.835   2.105   2.212  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.288  -1.398  -0.117  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.273  -2.128   2.270  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.533  -2.036   2.002  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.444  -3.657   1.890  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.615  -5.072  -0.607  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.208  -3.576  -1.519  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.007  -4.679  -2.227  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.217  -3.769   1.072  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.433  -5.584   0.648  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.785  -5.662  -1.092  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.375  -6.124  -0.359  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.963  -5.960   1.386  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.769  -7.804   1.003  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.196  -7.922  -0.690  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.061  -8.545   0.043  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.616  -8.368   1.752  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.236 -10.051   0.060  0.00  0.00           H+0
HETATM  134  H   UNK     0      -1.401 -10.713   0.193  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.507 -10.448   1.701  0.00  0.00           H+0
HETATM  136  H   UNK     0       2.301  -2.300  -2.384  0.00  0.00           H+0
HETATM  137  H   UNK     0       3.214  -5.121  -1.678  0.00  0.00           H+0
HETATM  138  H   UNK     0       3.653  -4.339  -3.283  0.00  0.00           H+0
HETATM  139  H   UNK     0       1.943  -4.537  -2.860  0.00  0.00           H+0
HETATM  140  H   UNK     0       5.817  -3.466  -0.685  0.00  0.00           H+0
HETATM  141  H   UNK     0       6.253  -3.244  -2.408  0.00  0.00           H+0
HETATM  142  H   UNK     0       5.135  -4.526  -1.922  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3   66   67                                             
CONECT    3    2    4   68   69                                             
CONECT    4    3    5   70   71                                             
CONECT    5    4    6   72   73                                             
CONECT    6    5    7   74   75                                             
CONECT    7    6    8   76   77                                             
CONECT    8    7    9   61   78                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   79                                             
CONECT   13   12   80   81   82                                             
CONECT   14   12   15   16                                                  
CONECT   15   14   83   84   85                                             
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24   86                                             
CONECT   19   18   20   87   88                                             
CONECT   20   19   21   89   90                                             
CONECT   21   20   22   91   92                                             
CONECT   22   21   23   93   94                                             
CONECT   23   22   95   96   97                                             
CONECT   24   18   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   98                                             
CONECT   28   27   99  100  101                                             
CONECT   29   27   30   31                                                  
CONECT   30   29  102  103  104                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39  105                                             
CONECT   34   33   35  106  107                                             
CONECT   35   34   36  108  109                                             
CONECT   36   35   37  110  111                                             
CONECT   37   36   38  112  113                                             
CONECT   38   37  114  115  116                                             
CONECT   39   33   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44  117                                             
CONECT   43   42  118  119  120                                             
CONECT   44   42   45   46                                                  
CONECT   45   44  121  122  123                                             
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   54  124                                             
CONECT   49   48   50  125  126                                             
CONECT   50   49   51  127  128                                             
CONECT   51   50   52  129  130                                             
CONECT   52   51   53  131  132                                             
CONECT   53   52  133  134  135                                             
CONECT   54   48   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59  136                                             
CONECT   58   57  137  138  139                                             
CONECT   59   57   60   61                                                  
CONECT   60   59  140  141  142                                             
CONECT   61   59   62    8                                                  
CONECT   62   61                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79   12                                                            
CONECT   80   13                                                            
CONECT   81   13                                                            
CONECT   82   13                                                            
CONECT   83   15                                                            
CONECT   84   15                                                            
CONECT   85   15                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   19                                                            
CONECT   89   20                                                            
CONECT   90   20                                                            
CONECT   91   21                                                            
CONECT   92   21                                                            
CONECT   93   22                                                            
CONECT   94   22                                                            
CONECT   95   23                                                            
CONECT   96   23                                                            
CONECT   97   23                                                            
CONECT   98   27                                                            
CONECT   99   28                                                            
CONECT  100   28                                                            
CONECT  101   28                                                            
CONECT  102   30                                                            
CONECT  103   30                                                            
CONECT  104   30                                                            
CONECT  105   33                                                            
CONECT  106   34                                                            
CONECT  107   34                                                            
CONECT  108   35                                                            
CONECT  109   35                                                            
CONECT  110   36                                                            
CONECT  111   36                                                            
CONECT  112   37                                                            
CONECT  113   37                                                            
CONECT  114   38                                                            
CONECT  115   38                                                            
CONECT  116   38                                                            
CONECT  117   42                                                            
CONECT  118   43                                                            
CONECT  119   43                                                            
CONECT  120   43                                                            
CONECT  121   45                                                            
CONECT  122   45                                                            
CONECT  123   45                                                            
CONECT  124   48                                                            
CONECT  125   49                                                            
CONECT  126   49                                                            
CONECT  127   50                                                            
CONECT  128   50                                                            
CONECT  129   51                                                            
CONECT  130   51                                                            
CONECT  131   52                                                            
CONECT  132   52                                                            
CONECT  133   53                                                            
CONECT  134   53                                                            
CONECT  135   53                                                            
CONECT  136   57                                                            
CONECT  137   58                                                            
CONECT  138   58                                                            
CONECT  139   58                                                            
CONECT  140   60                                                            
CONECT  141   60                                                            
CONECT  142   60                                                            
MASTER        0    0    0    0    0    0    0    0  142    0  284    0
END

RDKit          3D

142142  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₆H₈₀N₄O₁₂

Average Mass

881.1620 Da

Monoisotopic Mass

880.57727 Da

IUPAC Name

(3S,6S,9S,12S,15S,18S,21R,24R)-6-heptyl-3,4,9,10,15,16,21,22-octamethyl-12,18,24-tripentyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octone

Traditional Name

(3S,6S,9S,12S,15S,18S,21R,24R)-6-heptyl-3,4,9,10,15,16,21,22-octamethyl-12,18,24-tripentyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octone

CAS Registry Number

Not Available

SMILES

CCCCCCCC1OC(=O)C(C)N(C)C(=O)C(CCCCC)OC(=O)C(C)N(C)C(=O)C(CCCCC)OC(=O)C(C)N(C)C(=O)C(CCCCC)OC(=O)C(C)N(C)C1=O

InChI Identifier

InChI=1S/C46H80N4O12/c1-13-17-21-22-26-30-38-42(54)50(12)33(7)45(57)61-36(28-24-19-15-3)40(52)48(10)31(5)43(55)59-35(27-23-18-14-2)39(51)47(9)32(6)44(56)60-37(29-25-20-16-4)41(53)49(11)34(8)46(58)62-38/h31-38H,13-30H2,1-12H3

InChI Key

KZFLZAJZRKYSKL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Verticillium sp. FKI-2679	NPAtlas	22415459

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Tetracarboxylic acid or derivatives
Alpha-amino acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.41	ALOGPS
logP	7.83	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.97	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	186.44 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	232.68 m³·mol⁻¹	ChemAxon
Polarizability	99.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014080

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72501260

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Verticilide A3 (NP0010695)

MOL for NP0010695 (Verticilide A3)

3D MOL for NP0010695 (Verticilide A3)

3D SDF for NP0010695 (Verticilide A3)

3D-SDF for NP0010695 (Verticilide A3)

PDB for NP0010695 (Verticilide A3)

3D PDB for NP0010695 (Verticilide A3)

SMILES for NP0010695 (Verticilide A3)

INCHI for NP0010695 (Verticilide A3)

Structure for NP0010695 (Verticilide A3)

3D Structure for NP0010695 (Verticilide A3)