NP-MRD: Showing NP-Card for T988 A (NP0005628)

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Record Information

Version

2.0

Created at

2020-12-09 02:49:51 UTC

Updated at

2021-07-15 16:52:33 UTC

NP-MRD ID

NP0005628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

T988 A

Provided By

NPAtlas

Description

T988 A is found in Plectosphaerella cucumerina and Tilachlidium. T988 A was first documented in 2004 (PMID: 15620259). Based on a literature review very few articles have been published on T-988A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118213D          

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M  END

     RDKit          3D

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   -0.3516    2.1109    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    4.3067    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    4.7676   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    2.9177   -3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    0.6488   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -0.5031    2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -1.5300    3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -2.4224    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6603   -2.7149   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2972   -2.0378   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.0820   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -1.1847   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -3.0131   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
  9  2  1  0  0  0  0
 23 15  1  0  0  0  0
 32 24  1  0  0  0  0
 14  5  1  0  0  0  0
 22 17  1  0  0  0  0
 32 27  1  0  0  0  0
 33  5  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 15 41  1  1  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 33 53  1  6  0  0  0
 34 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005628

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12SSS[C@]3(N(C1=O)[C@@]1([H])N([H])C4=C([H])C([H])=C([H])C([H])=C4[C@@]1(C1=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C14)[C@]3([H])O[H])C(=O)N2C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N4O4S3/c1-26-20(31)23-17(29)22(14-10-24-15-8-4-2-6-12(14)15)13-7-3-5-9-16(13)25-18(22)27(23)19(30)21(26,11-28)32-34-33-23/h2-10,17-18,24-25,28-29H,11H2,1H3/t17-,18+,21-,22+,23-/m0/s1

> <INCHI_KEY>
LNPYPYPXOCKQQO-PHXJMUFTSA-N

> <FORMULA>
C23H20N4O4S3

> <MOLECULAR_WEIGHT>
512.62

> <EXACT_MASS>
512.064668662

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
50.25059304186457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-triene-13,18-dione

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.945745696333333

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.106625466010403

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.991369996672265

> <JCHEM_PKA_STRONGEST_BASIC>
1.5257292656139934

> <JCHEM_POLAR_SURFACE_AREA>
108.90000000000002

> <JCHEM_REFRACTIVITY>
142.83320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-triene-13,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 60  0  0  0  0  0  0  0  0999 V2000
    4.8856   -1.5450   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -0.6864   -0.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -1.2356   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -2.4605   -1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -0.3508   -0.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2515    0.6321   -2.4367 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    0.9467   -3.2301 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    1.5821   -1.6290 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    0.7051   -0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8654    0.9097    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    0.4682    0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    1.2685    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963    2.4436    0.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    0.5226    0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755    0.3730    1.0686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3435    1.6611    1.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    2.1807    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    3.4567   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    3.7438   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    2.7076   -2.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    1.3955   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.1059   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -0.1157    0.0640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9888   -0.6945    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -0.7906    2.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -1.3229    2.5065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -1.5793    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -2.1275    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -2.2933   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451   -1.9204   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -1.3733   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -1.2057    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -1.1045   -0.7433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0903   -2.3229   -0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -1.0014   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -1.9930    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563   -2.3917   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288    0.4922    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    2.0131    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4648    0.0030    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.3599    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516    2.1109    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    4.3067    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    4.7676   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    2.9177   -3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    0.6488   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -0.5031    2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -1.5300    3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -2.4224    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6603   -2.7149   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2972   -2.0378   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.0820   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -1.1847   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -3.0131   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  1
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 23 33  1  0
 33 34  1  0
  9  2  1  0
 23 15  1  0
 32 24  1  0
 14  5  1  0
 22 17  1  0
 32 27  1  0
 33  5  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 15 41  1  1
 16 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 33 53  1  6
 34 54  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.886  -1.545  -0.571  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.734  -0.686  -0.512  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.464  -1.236  -0.819  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.344  -2.461  -1.007  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.261  -0.351  -0.919  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.252   0.632  -2.437  0.00  0.00           S+0
HETATM    7  S   UNK     0       3.175   0.947  -3.230  0.00  0.00           S+0
HETATM    8  S   UNK     0       4.452   1.582  -1.629  0.00  0.00           S+0
HETATM    9  C   UNK     0       3.895   0.705  -0.145  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.865   0.910   0.987  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.138   0.468   0.740  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.579   1.268   0.338  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.596   2.444   0.817  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.372   0.523   0.263  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.176   0.373   1.069  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.344   1.661   1.416  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.854   2.181   0.170  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.048   3.457  -0.283  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.525   3.744  -1.545  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.818   2.708  -2.390  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.622   1.395  -1.934  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.153   1.106  -0.686  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.860  -0.116   0.064  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.989  -0.695   0.780  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.067  -0.791   2.163  0.00  0.00           C+0
HETATM   26  N   UNK     0      -3.250  -1.323   2.506  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.949  -1.579   1.389  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.205  -2.127   1.186  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.692  -2.293  -0.096  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.945  -1.920  -1.186  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.692  -1.373  -0.979  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.204  -1.206   0.297  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.039  -1.105  -0.743  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.090  -2.323  -0.136  0.00  0.00           O+0
HETATM   35  H   UNK     0       5.739  -1.001  -1.027  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.147  -1.993   0.407  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.656  -2.392  -1.248  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.429   0.492   1.924  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.922   2.013   1.154  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.465   0.003   1.554  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.271  -0.360   1.853  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.352   2.111   2.334  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.817   4.307   0.385  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.664   4.768  -1.863  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.185   2.918  -3.364  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.866   0.649  -2.676  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.347  -0.503   2.903  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.626  -1.530   3.462  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.795  -2.422   2.043  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.660  -2.715  -0.278  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.297  -2.038  -2.188  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.071  -1.082  -1.806  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.515  -1.185  -1.739  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.458  -3.013  -0.595  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14   33                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12    2                                             
CONECT   10    9   11   38   39                                             
CONECT   11   10   40                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15    5                                                  
CONECT   15   14   16   23   41                                             
CONECT   16   15   17   42                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   43                                                  
CONECT   19   18   20   44                                                  
CONECT   20   19   21   45                                                  
CONECT   21   20   22   46                                                  
CONECT   22   21   23   17                                                  
CONECT   23   22   24   33   15                                             
CONECT   24   23   25   32                                                  
CONECT   25   24   26   47                                                  
CONECT   26   25   27   48                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   49                                                  
CONECT   29   28   30   50                                                  
CONECT   30   29   31   51                                                  
CONECT   31   30   32   52                                                  
CONECT   32   31   24   27                                                  
CONECT   33   23   34    5   53                                             
CONECT   34   33   54                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
CONECT   51   30                                                            
CONECT   52   31                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

RDKit          3D

54 60  0  0  0  0  0  0  0  0999 V2000
    4.8856   -1.5450   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -0.6864   -0.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -1.2356   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -2.4605   -1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1751    0.9467   -3.2301 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    1.5821   -1.6290 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    0.7051   -0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8654    0.9097    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    0.4682    0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    1.2685    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963    2.4436    0.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1755    0.3730    1.0686 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8536    2.1807    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    3.4567   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    3.7438   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    2.7076   -2.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    1.3955   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.1059   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -0.1157    0.0640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9888   -0.6945    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -0.7906    2.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -1.3229    2.5065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -1.5793    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -2.1275    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -2.2933   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451   -1.9204   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -1.3733   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -1.2057    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -1.1045   -0.7433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0903   -2.3229   -0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -1.0014   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -1.9930    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563   -2.3917   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288    0.4922    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    2.0131    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4648    0.0030    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.3599    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516    2.1109    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    4.3067    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    4.7676   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    2.9177   -3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    0.6488   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -0.5031    2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -1.5300    3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -2.4224    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6603   -2.7149   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2972   -2.0378   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.0820   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -1.1847   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -3.0131   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  1
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 23 33  1  0
 33 34  1  0
  9  2  1  0
 23 15  1  0
 32 24  1  0
 14  5  1  0
 22 17  1  0
 32 27  1  0
 33  5  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 15 41  1  1
 16 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 33 53  1  6
 34 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₂₀N₄O₄S₃

Average Mass

512.6200 Da

Monoisotopic Mass

512.06467 Da

IUPAC Name

(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-triene-13,18-dione

Traditional Name

(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-triene-13,18-dione

CAS Registry Number

Not Available

SMILES

CN1C(=O)[C@]23SSS[C@@]1(CO)C(=O)N2[C@H]1NC2=CC=CC=C2[C@]1([C@@H]3O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C23H20N4O4S3/c1-26-20(31)23-17(29)22(14-10-24-15-8-4-2-6-12(14)15)13-7-3-5-9-16(13)25-18(22)27(23)19(30)21(26,11-28)32-34-33-23/h2-10,17-18,24-25,28-29H,11H2,1H3/t17-,18+,21-,22+,23-/m0/s1

InChI Key

LNPYPYPXOCKQQO-PHXJMUFTSA-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
Plectosphaerella cucumerina	LOTUS Database	35616633
Tilachlidium	NPAtlas	15620259

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.75	ALOGPS
logP	2.95	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	1.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	142.83 m³·mol⁻¹	ChemAxon
Polarizability	50.25 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002032

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10181960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21574229

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Feng Y, Blunt JW, Cole AL, Munro MH: Novel cytotoxic thiodiketopiperazine derivatives from a Tilachlidium sp. J Nat Prod. 2004 Dec;67(12):2090-2. doi: 10.1021/np030326w. [PubMed:15620259 ]

Showing NP-Card for T988 A (NP0005628)

MOL for NP0005628 (T988 A)

3D MOL for NP0005628 (T988 A)

3D SDF for NP0005628 (T988 A)

3D-SDF for NP0005628 (T988 A)

PDB for NP0005628 (T988 A)

3D PDB for NP0005628 (T988 A)

SMILES for NP0005628 (T988 A)

INCHI for NP0005628 (T988 A)

Structure for NP0005628 (T988 A)

3D Structure for NP0005628 (T988 A)