NP-MRD: Showing NP-Card for fasciospongine B (NP0038877)

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Record Information

Version

2.0

Created at

2021-06-20 21:27:10 UTC

Updated at

2021-06-30 00:11:54 UTC

NP-MRD ID

NP0038877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fasciospongine B

Provided By

JEOL Database JEOL Logo

Description

fasciospongine B is found in Fasciospongia sp. fasciospongine B was first documented in 2007 (Yao, G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123273D          

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M  END

     RDKit          3D

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   -4.2590    1.5487    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.4483    3.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    2.1685    3.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    1.0334    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    2.7248    2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    2.2348    5.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    0.5483    5.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    3.7536    6.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    0.2872    4.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.5310    5.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880    1.9396    3.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    3.2578    3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.4180    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.4009   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    0.3617    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    0.8921    3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    0.0175    4.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    3.4337    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290    2.5313   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    2.4844   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0
 17 18  1  0
 21 33  1  0
  6 13  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 13  1  0
 18 19  1  0
 13 15  1  1
 10 11  1  1
 19 20  1  0
  5 48  1  6
 20 21  1  0
 10 12  1  0
  8  9  1  0
 13 14  1  0
 36 39  1  6
 15 16  1  0
 16 17  1  0
 33 25  1  0
 25 26  1  0
 36 35  1  0
 26 27  1  0
 25 23  1  0
 27 28  1  0
 28 29  2  0
  8  7  1  0
  9 10  1  0
 10  5  1  0
  6  7  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  1  0
  6  5  1  0
 36 37  2  0
 35 34  1  0
 36 38  2  0
 23 22  1  0
  2  1  1  0
 34 17  1  0
 23 24  2  0
 33 82  1  0
 33 83  1  0
 22 74  1  0
 39 86  1  0
 34 84  1  0
 34 85  1  0
 17 67  1  1
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
  7 49  1  0
  4 46  1  0
  4 47  1  0
  3 44  1  0
  3 45  1  0
  2 43  1  1
 15 63  1  0
 15 64  1  0
 11 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 12 59  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 16 65  1  0
 16 66  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 29 79  1  0
 31 80  1  0
 32 81  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306202123273D          

 86 89  0  0  0  0            999 V2000
    0.0619   -4.1801    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -2.7095    0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9273   -1.8153   -0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4866   -1.0639   -1.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6450   -1.7676   -2.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8628   -2.0129   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931   -2.1060   -1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   -1.9408   -3.3185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1757   -1.8695   -4.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0113   -1.0734   -3.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4120    0.4064   -3.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -1.1257   -4.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -2.1712    0.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6093   -3.1680    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -0.7929    0.9559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0856   -0.0545    0.8294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1778    1.3467    1.4863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7027    1.3911    2.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2234    1.7019    3.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8701    1.5681    4.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5657    1.8872    4.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    2.9477    5.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.8695    5.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    3.6910    6.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194    1.7307    4.8775 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    1.3594    4.5027 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7287    2.1899    3.3356 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0003    1.9597    2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    2.5873    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    1.9980    0.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    1.0610    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    0.9995    1.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    0.9991    4.4500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6226    2.4739    0.5969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2738    2.2605    0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    3.4802   -0.5458 S   0  0  2  0  0  6  0  0  0  0  0  0
    0.0745    4.3281    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    4.0140   -1.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    2.7348   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -4.4716    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -4.8538    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -4.3743   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -2.6881    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -1.0735    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -2.4079   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -0.0497   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.9391   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -2.7644   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -2.2731   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -2.7722   -3.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -1.0274   -3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -2.8941   -4.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -1.4389   -5.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    1.0194   -3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    0.5443   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004    0.8205   -4.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -0.7590   -5.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -2.1501   -4.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151   -0.5047   -4.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -4.1183    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -2.7868    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -3.3857    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -0.1185    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.9822    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -0.6724    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595    0.0573   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    1.5487    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.4483    3.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    2.1685    3.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    1.0334    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    2.7248    2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    2.2348    5.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    0.5483    5.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    3.7536    6.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    0.2872    4.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.5310    5.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880    1.9396    3.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    3.2578    3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.4180    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.4009   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    0.3617    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    0.8921    3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    0.0175    4.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    3.4337    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290    2.5313   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    2.4844   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0  0  0  0
 17 18  1  0  0  0  0
 21 33  1  0  0  0  0
  6 13  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 13  1  0  0  0  0
 18 19  1  0  0  0  0
 13 15  1  1  0  0  0
 10 11  1  1  0  0  0
 19 20  1  0  0  0  0
  5 48  1  6  0  0  0
 20 21  1  0  0  0  0
 10 12  1  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
 36 39  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 33 25  1  0  0  0  0
 25 26  1  0  0  0  0
 36 35  1  0  0  0  0
 26 27  1  0  0  0  0
 25 23  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6  7  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
  6  5  1  0  0  0  0
 36 37  2  0  0  0  0
 35 34  1  0  0  0  0
 36 38  2  0  0  0  0
 23 22  1  0  0  0  0
  2  1  1  0  0  0  0
 34 17  1  0  0  0  0
 23 24  2  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 22 74  1  0  0  0  0
 39 86  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 17 67  1  1  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 19 70  1  0  0  0  0
 19 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  7 49  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  2 43  1  1  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 29 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[S](=O)(=O)OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C1=C([H])C(=O)N(C([H])([H])C([H])([H])C2=C([H])N=C([H])N2[H])C1([H])[H])C([H])([H])C([H])([H])[C@]1(C2=C([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H47N3O5S/c1-22-10-11-26-27(9-6-14-29(26,2)3)30(22,4)15-12-23(20-38-39(35,36)37)7-5-8-24-17-28(34)33(19-24)16-13-25-18-31-21-32-25/h9,17-18,21-23,26H,5-8,10-16,19-20H2,1-4H3,(H,31,32)(H,35,36,37)/t22-,23+,26-,30+/m0/s1

> <INCHI_KEY>
AVZWBTNFMAUZIC-NTICGNJVSA-N

> <FORMULA>
C30H47N3O5S

> <MOLECULAR_WEIGHT>
561.78

> <EXACT_MASS>
561.323642799

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.00579921048186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R)-2-{2-[(1R,2S,4aR)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-5-{1-[2-(1H-imidazol-5-yl)ethyl]-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}pentyl]oxy}sulfonic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.880861004438204

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.943946284539315

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2894988249278985

> <JCHEM_PKA_STRONGEST_BASIC>
6.749671718318628

> <JCHEM_POLAR_SURFACE_AREA>
112.58999999999999

> <JCHEM_REFRACTIVITY>
155.2291

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-{2-[(1R,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-{1-[2-(3H-imidazol-4-yl)ethyl]-5-oxo-2H-pyrrol-3-yl}pentyl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    0.0619   -4.1801    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -2.7095    0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9273   -1.8153   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -1.0639   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6586    0.9991    4.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2738    2.2605    0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    3.4802   -0.5458 S   0  0  2  0  0  6  0  0  0  0  0  0
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   -1.4142    4.0140   -1.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    2.7348   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -4.4716    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -4.8538    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2631   -2.7644   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -2.2731   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -2.7722   -3.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -1.0274   -3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -2.8941   -4.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -1.4389   -5.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    1.0194   -3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    0.5443   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004    0.8205   -4.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -0.7590   -5.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -2.1501   -4.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151   -0.5047   -4.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -4.1183    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -2.7868    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -3.3857    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -0.1185    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.9822    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -0.6724    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595    0.0573   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    1.5487    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.4483    3.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    2.1685    3.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    1.0334    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    2.7248    2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    2.2348    5.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    0.5483    5.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    3.7536    6.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    0.2872    4.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.5310    5.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880    1.9396    3.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    3.2578    3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    3.4180    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.4009   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    0.3617    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    0.8921    3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    0.0175    4.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    3.4337    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290    2.5313   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    2.4844   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0
 17 18  1  0
 21 33  1  0
  6 13  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 13  1  0
 18 19  1  0
 13 15  1  1
 10 11  1  1
 19 20  1  0
  5 48  1  6
 20 21  1  0
 10 12  1  0
  8  9  1  0
 13 14  1  0
 36 39  1  6
 15 16  1  0
 16 17  1  0
 33 25  1  0
 25 26  1  0
 36 35  1  0
 26 27  1  0
 25 23  1  0
 27 28  1  0
 28 29  2  0
  8  7  1  0
  9 10  1  0
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  6  7  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  1  0
  6  5  1  0
 36 37  2  0
 35 34  1  0
 36 38  2  0
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 34 17  1  0
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  4 46  1  0
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  2 43  1  1
 15 63  1  0
 15 64  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.062  -4.180   0.040  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.152  -2.709   0.448  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.927  -1.815  -0.199  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.487  -1.064  -1.459  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.645  -1.768  -2.218  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.863  -2.013  -1.315  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.093  -2.106  -1.863  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.408  -1.941  -3.318  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.176  -1.869  -4.214  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.011  -1.073  -3.578  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.412   0.406  -3.399  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.178  -1.126  -4.561  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.613  -2.171   0.204  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.609  -3.168   0.858  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.744  -0.793   0.956  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.086  -0.055   0.829  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.178   1.347   1.486  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.703   1.391   2.956  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.223   1.702   3.200  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.870   1.568   4.687  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.566   1.887   4.949  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.033   2.948   5.623  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.500   2.869   5.582  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.255   3.691   6.067  0.00  0.00           O+0
HETATM   25  N   UNK     0       2.819   1.731   4.878  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.171   1.359   4.503  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.729   2.190   3.336  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.000   1.960   2.054  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.905   2.587   1.501  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.551   1.998   0.310  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.454   1.061   0.112  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.352   1.000   1.140  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.659   0.999   4.450  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.623   2.474   0.597  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.274   2.260   0.222  0.00  0.00           O+0
HETATM   36  S   UNK     0      -0.520   3.480  -0.546  0.00  0.00           S+0
HETATM   37  O   UNK     0       0.075   4.328   0.464  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.414   4.014  -1.550  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.682   2.735  -1.310  0.00  0.00           O+0
HETATM   40  H   UNK     0       1.109  -4.472   0.176  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.528  -4.854   0.670  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.206  -4.374  -1.001  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.040  -2.688   1.531  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.262  -1.073   0.538  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.821  -2.408  -0.431  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.181  -0.050  -1.182  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.369  -0.939  -2.096  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.263  -2.764  -2.482  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.966  -2.273  -1.238  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.042  -2.772  -3.648  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.003  -1.027  -3.438  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.839  -2.894  -4.425  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.461  -1.439  -5.182  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.552   1.019  -3.112  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.182   0.544  -2.635  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.800   0.821  -4.337  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.116  -0.759  -5.552  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.547  -2.150  -4.684  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.015  -0.505  -4.226  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.649  -4.118   0.314  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.634  -2.787   0.892  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.320  -3.386   1.893  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.953  -0.119   0.631  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.557  -0.982   2.021  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.867  -0.672   1.287  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.360   0.057  -0.224  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.259   1.549   1.541  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.974   0.448   3.448  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.286   2.168   3.469  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.589   1.033   2.612  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.003   2.725   2.872  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.515   2.235   5.273  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.078   0.548   5.032  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.496   3.754   6.090  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.190   0.287   4.277  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.810   1.531   5.377  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.788   1.940   3.199  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.689   3.258   3.583  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.341   3.418   1.913  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.508   0.401  -0.744  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.134   0.362   1.203  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.651   0.892   3.365  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.648   0.018   4.932  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.717   3.434   1.119  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.229   2.531  -0.315  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.371   2.484  -0.640  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3   13    1   43                                             
CONECT    3    4    2   44   45                                             
CONECT    4    5    3   46   47                                             
CONECT    5    4   48   10    6                                             
CONECT    6   13    7    5                                                  
CONECT    7    8    6   49                                                  
CONECT    8    9    7   50   51                                             
CONECT    9    8   10   52   53                                             
CONECT   10   11   12    9    5                                             
CONECT   11   10   54   55   56                                             
CONECT   12   10   57   58   59                                             
CONECT   13    6    2   15   14                                             
CONECT   14   13   60   61   62                                             
CONECT   15   13   16   63   64                                             
CONECT   16   15   17   65   66                                             
CONECT   17   18   16   34   67                                             
CONECT   18   17   19   68   69                                             
CONECT   19   18   20   70   71                                             
CONECT   20   19   21   72   73                                             
CONECT   21   22   33   20                                                  
CONECT   22   21   23   74                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23                                                            
CONECT   25   33   26   23                                                  
CONECT   26   25   27   75   76                                             
CONECT   27   26   28   77   78                                             
CONECT   28   27   29   32                                                  
CONECT   29   28   30   79                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   80                                                  
CONECT   32   31   28   81                                                  
CONECT   33   21   25   82   83                                             
CONECT   34   35   17   84   85                                             
CONECT   35   36   34                                                       
CONECT   36   39   35   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   86                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   22                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   29                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   39                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₇N₃O₅S

Average Mass

561.7800 Da

Monoisotopic Mass

561.32364 Da

IUPAC Name

{[(2R)-2-{2-[(1R,2S,4aR)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-5-{1-[2-(1H-imidazol-5-yl)ethyl]-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}pentyl]oxy}sulfonic acid

Traditional Name

[(2R)-2-{2-[(1R,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-{1-[2-(3H-imidazol-4-yl)ethyl]-5-oxo-2H-pyrrol-3-yl}pentyl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]O[S](=O)(=O)OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C1=C([H])C(=O)N(C([H])([H])C([H])([H])C2=C([H])N=C([H])N2[H])C1([H])[H])C([H])([H])C([H])([H])[C@]1(C2=C([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H47N3O5S/c1-22-10-11-26-27(9-6-14-29(26,2)3)30(22,4)15-12-23(20-38-39(35,36)37)7-5-8-24-17-28(34)33(19-24)16-13-25-18-31-21-32-25/h9,17-18,21-23,26H,5-8,10-16,19-20H2,1-4H3,(H,31,32)(H,35,36,37)/t22-,23+,26-,30+/m0/s1

InChI Key

AVZWBTNFMAUZIC-NTICGNJVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fasciospongia sp.	JEOL database	Yao, G., et al, Org. Lett. 9, 3037 (2007)

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	2.7	ALOGPS
logP	2.88	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	6.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	112.59 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	155.23 m³·mol⁻¹	ChemAxon
Polarizability	61.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Yao, G., et al. (2007). Yao, G., et al, Org. Lett. 9, 3037 (2007). Org. Lett..

Showing NP-Card for fasciospongine B (NP0038877)

MOL for NP0038877 (fasciospongine B)

3D MOL for NP0038877 (fasciospongine B)

3D SDF for NP0038877 (fasciospongine B)

3D-SDF for NP0038877 (fasciospongine B)

PDB for NP0038877 (fasciospongine B)

3D PDB for NP0038877 (fasciospongine B)

SMILES for NP0038877 (fasciospongine B)

INCHI for NP0038877 (fasciospongine B)

Structure for NP0038877 (fasciospongine B)

3D Structure for NP0038877 (fasciospongine B)