NP-MRD: Showing NP-Card for (+)-Araplysillin I N20-sulfamate (NP0081327)

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Record Information

Version

2.0

Created at

2022-04-29 02:17:27 UTC

Updated at

2022-04-29 02:17:27 UTC

NP-MRD ID

NP0081327

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Araplysillin I N20-sulfamate

Description

CHEMBL3236758 belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. (+)-Araplysillin I N20-sulfamate is found in Ianthella flabelliformis and Lanthella flabelliformis. Based on a literature review very few articles have been published on CHEMBL3236758.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204172D          

 37 39  0  0  1  0            999 V2000
   -4.9568    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    2.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514    2.6065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8008    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213    1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062    0.6042    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    3.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    3.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.3054    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490    3.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635    3.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.3679    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924    2.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905    4.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655    2.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    3.7804    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    3.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074    3.4465    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2622    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  1  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 22 26  1  0  0  0  0
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  3 34  1  6  0  0  0
  2 35  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
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   -9.3255    1.9224   -0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2360    1.0754   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1797    0.4688    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6299    0.7955    2.2079 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106   -0.4353    1.4485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5314    0.1810    2.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -0.6450    0.4626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1666    0.0672   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1655    0.8598   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2400    1.7349   -2.8273 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -0.3661    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -1.2267    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -1.0490   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -0.1044    0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -1.9159   -0.8996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -1.7380   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -0.3985   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -0.3121   -2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -0.4179   -0.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -0.3578   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -1.4994   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -3.1889   -1.0947 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6831   -1.4264   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -0.2200   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.1727   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4074   -0.3051    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9812    0.7469    1.4063 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426    0.4742    2.9370 S   0  0  2  0  0  6  0  0  0  0  0  0
    9.0054   -1.0120    3.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2157    1.2424    3.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1803    2.4426   -0.4814 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570   -2.1601   -0.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8470   -2.0331    0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9851    3.2787    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1330    3.5676   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9436    3.9382   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5273   -1.3968    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3597    1.1364    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835   -0.0570   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706   -0.7775    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    0.6934    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -2.7358   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -1.8035   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503   -2.5395   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    0.4653   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893   -0.3329   -2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2261   -2.3661   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4940    1.6863    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 25 33  1  0
 33 34  2  0
 34 35  1  0
  8  9  1  0
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 10  3  1  0
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 34 21  1  0
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 27 56  1  0
 27 57  1  0
 28 58  1  0
 32 59  1  0
 33 60  1  0
  9 43  1  0
M  END


  Mrv1652304292204172D          

 37 39  0  0  1  0            999 V2000
   -4.9568    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    2.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514    2.6065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8008    1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1062    0.6042    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0964    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2767    2.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    3.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    3.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.3054    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490    3.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635    3.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.3679    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924    2.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905    4.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655    2.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    3.7804    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    3.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074    3.4465    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2622    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 23 24  2  0  0  0  0
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 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 20 33  1  0  0  0  0
  3 34  1  6  0  0  0
  2 35  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCOC2=C(Br)C=C(CCNS(O)(=O)=O)C=C2Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Br4N3O8S/c1-34-18-14(24)9-21(19(29)16(18)25)10-15(28-36-21)20(30)26-4-2-6-35-17-12(22)7-11(8-13(17)23)3-5-27-37(31,32)33/h7-9,19,27,29H,2-6,10H2,1H3,(H,26,30)(H,31,32,33)/t19-,21+/m0/s1

> <INCHI_KEY>
VCMZCGIYWCZUJH-PZJWPPBQSA-N

> <FORMULA>
C21H23Br4N3O8S

> <MOLECULAR_WEIGHT>
797.1

> <EXACT_MASS>
792.793938

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
62.99135885289911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[3,5-dibromo-4-(3-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]ethyl}sulfamic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
0.6410633284740869

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.249646227594681

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.012819459897993

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6052264519612011

> <JCHEM_POLAR_SURFACE_AREA>
155.78

> <JCHEM_REFRACTIVITY>
151.231

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[3,5-dibromo-4-(3-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]ethyl}sulfamic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -9.253   3.781   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.348   5.027   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.816   4.866   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.190   3.459   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.095   2.213   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.626   2.374   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0      -9.532   1.128   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0      -5.159   4.603   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.752   3.977   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.913   2.445   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -5.420   2.125   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.419   4.747   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.419   6.287   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.085   3.977   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.249   4.747   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.582   3.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.916   4.747   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.250   3.977   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.583   4.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.583   6.287   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.917   7.057   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.251   6.287   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.251   4.747   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.917   3.977   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0       6.917   2.437   0.000  0.00  0.00          Br+0
HETATM   26  C   UNK     0       9.585   7.057   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.918   6.287   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      12.252   7.057   0.000  0.00  0.00           N+0
HETATM   29  S   UNK     0      13.586   6.287   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0      14.919   5.517   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.356   7.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.816   4.953   0.000  0.00  0.00           O+0
HETATM   33 Br   UNK     0       4.250   7.057   0.000  0.00  0.00          Br+0
HETATM   34  O   UNK     0      -5.911   6.111   0.000  0.00  0.00           O+0
HETATM   35 Br   UNK     0      -8.974   6.433   0.000  0.00  0.00          Br+0
HETATM   36  O   UNK     0     -10.784   3.942   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -11.689   2.696   0.000  0.00  0.00           C+0
CONECT    1    2    6   36                                                  
CONECT    2    1    3   35                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5    8   11                                             
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    4                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   20                                                            
CONECT   34    3                                                            
CONECT   35    2                                                            
CONECT   36    1   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃Br₄N₃O₈S

Average Mass

797.1000 Da

Monoisotopic Mass

792.79394 Da

IUPAC Name

N-{2-[3,5-dibromo-4-(3-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]ethyl}sulfamic acid

Traditional Name

N-{2-[3,5-dibromo-4-(3-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]ethyl}sulfamic acid

CAS Registry Number

Not Available

SMILES

COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCOC2=C(Br)C=C(CCNS(O)(=O)=O)C=C2Br)C=C1Br

InChI Identifier

InChI=1S/C21H23Br4N3O8S/c1-34-18-14(24)9-21(19(29)16(18)25)10-15(28-36-21)20(30)26-4-2-6-35-17-12(22)7-11(8-13(17)23)3-5-27-37(31,32)33/h7-9,19,27,29H,2-6,10H2,1H3,(H,26,30)(H,31,32,33)/t19-,21+/m0/s1

InChI Key

VCMZCGIYWCZUJH-PZJWPPBQSA-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
Ianthella flabelliformis	LOTUS Database	35616633
Lanthella flabelliformis	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Halobenzene
Bromobenzene
Aryl bromide
Sulfuric acid monoamide
Aryl halide
Monocyclic benzene moiety
Isoxazoline
Organic sulfuric acid or derivatives
Halohydrin
Oxime ether
Secondary carboxylic acid amide
Carboxamide group
Bromohydrin
Secondary alcohol
Oxacycle
Azacycle
Bromoalkene
Carboxylic acid derivative
Ether
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl bromide
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organohalogen compound
Carbonyl group
Organooxygen compound
Organobromide
Organonitrogen 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	2.65	ALOGPS
logP	0.64	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.78 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	151.23 m³·mol⁻¹	ChemAxon
Polarizability	62.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

34237897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16756894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Araplysillin I N20-sulfamate (NP0081327)

MOL for NP0081327 ((+)-Araplysillin I N20-sulfamate)

3D MOL for NP0081327 ((+)-Araplysillin I N20-sulfamate)

3D SDF for NP0081327 ((+)-Araplysillin I N20-sulfamate)

3D-SDF for NP0081327 ((+)-Araplysillin I N20-sulfamate)

PDB for NP0081327 ((+)-Araplysillin I N20-sulfamate)

3D PDB for NP0081327 ((+)-Araplysillin I N20-sulfamate)

SMILES for NP0081327 ((+)-Araplysillin I N20-sulfamate)

INCHI for NP0081327 ((+)-Araplysillin I N20-sulfamate)

Structure for NP0081327 ((+)-Araplysillin I N20-sulfamate)

3D Structure for NP0081327 ((+)-Araplysillin I N20-sulfamate)