NP-MRD: Showing NP-Card for sporidesmin b (NP0265994)

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Record Information

Version

2.0

Created at

2022-09-08 10:11:08 UTC

Updated at

2022-09-08 10:11:09 UTC

NP-MRD ID

NP0265994

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sporidesmin b

Description

SPORIDESMIN B, also known as sporidesmin a, belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. SPORIDESMIN B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251508262D          

 29 33  0  0  0  0            999 V2000
    7.4464   -0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9324    1.9752    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -0.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240   -0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -0.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    0.3442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    1.0892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    1.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    2.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487   -0.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8332   -0.9977    0.0000 C   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
    6.2774    0.3867    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -0.4453    0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -0.0352    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.6501    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    1.0266    3.3447 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3533    1.0371    2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    0.7434    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.0470    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   -0.3322    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -1.0346   -1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -0.2344   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -0.1561   -0.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -1.1283   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    0.7659   -0.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6294    0.0850   -0.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -0.1075   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    0.2417   -2.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681   -0.7460   -1.0247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8815   -0.5660   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -2.5046   -0.6700 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -2.2922    0.8305 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -0.4697    1.0472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9118    0.0054    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    0.9999    1.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3502    2.3049    1.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261   -0.0899    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    0.2974    2.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -0.1949    0.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6483    0.2248    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019    1.3463   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    0.5324    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297   -0.1343   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    1.5752    3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -0.7220   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    0.8079   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.2040   -3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -1.9679   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.7190   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.5920   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    1.6739   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5370   -1.4698   -2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840    0.2921   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -0.4772   -3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    0.4801    2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -0.8300    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    2.2550    2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2616   -0.5489   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0074    0.2121    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276    1.2161   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  1
 24  7  1  0
  7  6  2  0
  6  4  1  0
  4  5  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
 22 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
  3  9  1  0
  7  8  1  0
 24 14  1  0
 22 15  1  0
 28 18  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 19 41  1  0
 19 42  1  0
 19 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
  6 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 29 47  1  0
 29 48  1  0
 29 49  1  0
M  END


  Mrv1533004251508262D          

 29 33  0  0  0  0            999 V2000
    7.4464   -0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9324    1.9752    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -0.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240   -0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -0.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    0.3442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    1.0892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    1.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    2.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487   -0.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8332   -0.9977    0.0000 C   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2N(C)C3N4C(=O)C5(C)SSC4(CC3(O)C2=CC(Cl)=C1OC)C(=O)N5C

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN3O5S2/c1-16-14(23)22-13-17(25,7-18(22,29-28-16)15(24)21(16)3)8-6-9(19)11(26-4)12(27-5)10(8)20(13)2/h6,13,25H,7H2,1-5H3

> <INCHI_KEY>
HCAHETRFJITQNU-UHFFFAOYSA-N

> <FORMULA>
C18H20ClN3O5S2

> <MOLECULAR_WEIGHT>
457.94

> <EXACT_MASS>
457.0532908

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
44.11913729847496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-hydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.4997129289999998

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.877702775297166

> <JCHEM_PKA_STRONGEST_BASIC>
-3.727092806085019

> <JCHEM_POLAR_SURFACE_AREA>
82.55000000000001

> <JCHEM_REFRACTIVITY>
111.22369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-3-hydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      13.900  -0.832   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.580   0.674   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.116   1.150   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.796   2.657   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0      12.940   3.687   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0      10.331   3.133   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.187   2.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.506   0.596   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.173  -0.173   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.011  -1.705   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.028   0.857   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.419   1.027   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.338  -0.340   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.898  -1.774   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.592  -0.062   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.575  -1.219   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       3.799   0.643   0.000  0.00  0.00           S+0
HETATM   18  S   UNK     0       3.688   2.033   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0       4.936   2.665   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.413   3.252   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.655   2.264   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.238   3.689   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.147   2.931   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.559   4.354   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       2.118   1.550   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.602   1.821   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.971   0.120   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.291  -1.386   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.755  -1.862   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9   27                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   21                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   25                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   12   20   23                                             
CONECT   20   19   21                                                       
CONECT   21   20    7   11   22                                             
CONECT   22   21                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   15   26                                                  
CONECT   26   25                                                            
CONECT   27    8    3   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Value	Source
Sporidesmin a	MeSH
Sporidesmin g	MeSH
Sporidesmin H	MeSH
Sporidesmin D	MeSH
Sporidesmin e	MeSH
Isosporidesmin b	MeSH
Sporidesmin F	MeSH
Sporidesmin	MeSH
Sporidesmin C	MeSH

Chemical Formula

C₁₈H₂₀ClN₃O₅S₂

Average Mass

457.9400 Da

Monoisotopic Mass

457.05329 Da

IUPAC Name

6-chloro-3-hydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione

Traditional Name

6-chloro-3-hydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione

CAS Registry Number

Not Available

SMILES

COC1=C2N(C)C3N4C(=O)C5(C)SSC4(CC3(O)C2=CC(Cl)=C1OC)C(=O)N5C

InChI Identifier

InChI=1S/C18H20ClN3O5S2/c1-16-14(23)22-13-17(25,7-18(22,29-28-16)15(24)21(16)3)8-6-9(19)11(26-4)12(27-5)10(8)20(13)2/h6,13,25H,7H2,1-5H3

InChI Key

HCAHETRFJITQNU-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Epipolythiodioxopiperazine
Indole
Thiodioxopiperazine
Anisole
Dioxopiperazine
Dialkylarylamine
2,5-dioxopiperazine
Alkyl aryl ether
N-alkylpiperazine
N-methylpiperazine
Aryl chloride
Aryl halide
1,4-diazinane
Dithiazinane
Piperazine
Benzenoid
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrrolidine
Pyrrole
Carboxamide group
Lactam
Organic disulfide
Ether
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.97	ALOGPS
logP	2.5	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.88	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	111.22 m³·mol⁻¹	ChemAxon
Polarizability	44.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99878

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for sporidesmin b (NP0265994)

MOL for NP0265994 (sporidesmin b)

3D MOL for NP0265994 (sporidesmin b)

3D SDF for NP0265994 (sporidesmin b)

3D-SDF for NP0265994 (sporidesmin b)

PDB for NP0265994 (sporidesmin b)

3D PDB for NP0265994 (sporidesmin b)

SMILES for NP0265994 (sporidesmin b)

INCHI for NP0265994 (sporidesmin b)

Structure for NP0265994 (sporidesmin b)

3D Structure for NP0265994 (sporidesmin b)