NP-MRD: Showing NP-Card for ({7,11-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl}oxysulfonyl)acetic acid (NP0194374)

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Record Information

Version

2.0

Created at

2022-09-04 12:01:16 UTC

Updated at

2022-09-04 12:01:17 UTC

NP-MRD ID

NP0194374

Secondary Accession Numbers

None

Natural Product Identification

Common Name

({7,11-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl}oxysulfonyl)acetic acid

Description

2-[({5,16-Dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]Heptadeca-2,4,6,12,14-pentaen-4-yl}oxy)sulfonyl]acetic acid belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof. ({7,11-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl}oxysulfonyl)acetic acid is found in Erythrina fusca. 2-[({5,16-Dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]Heptadeca-2,4,6,12,14-pentaen-4-yl}oxy)sulfonyl]acetic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181501532D          

 29 32  0  0  0  0            999 V2000
    3.4502    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    1.7892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498    1.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906    0.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    2.0166    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
  9 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.7703   -2.7339   -1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -1.6974   -0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057   -1.4602   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -2.1943   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -1.9315   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -0.9282    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849   -0.1896    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -0.4383    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    0.2826    1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    1.6596    0.7280 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2232    2.1795    1.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    2.7865    0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    1.4577   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.7448   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    3.6571   -1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    3.0676   -0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -0.6888    0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3380    0.3386    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328    1.7610    1.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5476    2.3183    1.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149    3.4061    1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    2.0341   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    1.1008   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.0923   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -0.7549   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -1.8508   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175   -1.8894    0.5975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -3.0879    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -2.7645   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -2.9772   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -3.6818   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -2.4654   -2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -2.9871   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.6150    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592    0.7771   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    0.9811   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447    3.7181    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    0.1936    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    0.1368    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    2.4177    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    3.2270    3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936    3.7229    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930    4.3139    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    2.9123   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    1.1974   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161   -0.5011   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063   -2.7910   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -1.5706    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -3.4154    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -3.8866   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -3.7415   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -2.2875   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 17 18  1  1
 17 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  2  0
 24 23  1  0
 23 22  2  0
 27 28  1  0
 28 29  1  0
 29  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 16  1  0
 14 15  2  0
  8  7  1  0
  7  6  2  0
 22 19  1  0
  6  5  1  0
 24 17  1  0
  6 17  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 19 40  1  1
 18 38  1  0
 18 39  1  0
 26 47  1  0
 26 48  1  0
 25 46  1  0
 23 45  1  0
 22 44  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
  4 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
  7 34  1  0
M  END


  Mrv1533004181501532D          

 29 32  0  0  0  0            999 V2000
    3.4502    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    1.7892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498    1.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906    0.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    2.0166    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
  9 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC23N(CC=C2C=C1)CCC1=CC(OC)=C(OS(=O)(=O)CC(O)=O)C=C31

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO7S/c1-26-15-4-3-14-6-8-21-7-5-13-9-17(27-2)18(10-16(13)20(14,21)11-15)28-29(24,25)12-19(22)23/h3-4,6,9-10,15H,5,7-8,11-12H2,1-2H3,(H,22,23)

> <INCHI_KEY>
TZPLXTDTCOMZQQ-UHFFFAOYSA-N

> <FORMULA>
C20H23NO7S

> <MOLECULAR_WEIGHT>
421.46

> <EXACT_MASS>
421.119523259

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.61645221820747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({5,16-dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,12,14-pentaen-4-yl}oxy)sulfonyl]acetic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
-1.4781442609557707

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7739263427348475

> <JCHEM_PKA_STRONGEST_BASIC>
8.118113949304705

> <JCHEM_POLAR_SURFACE_AREA>
102.36999999999999

> <JCHEM_REFRACTIVITY>
107.16539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({5,16-dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,12,14-pentaen-4-yl}oxysulfonyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       6.440   4.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.919   2.861   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.403   2.588   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.769   1.325   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.366   0.866   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.555  -0.443   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.283  -1.800   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.822  -1.848   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.634  -0.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.173  -0.587   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.984   0.722   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.523   0.674   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.251  -0.683   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.256   2.079   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.067   3.388   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       8.607   3.340   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0       8.558   1.801   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.655   4.879   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.146   3.292   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.874   1.935   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.413   1.887   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.063   0.626   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.717   2.127   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.906   0.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.059  -0.076   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.054   1.460   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.372   2.042   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.893   3.491   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.409   3.764   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24   27                                             
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   14   24                                                       
CONECT   24   23    5    9                                                  
CONECT   25    6   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    5   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28    3                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
2-[({5,16-dimethoxy-10-azatetracyclo[8.7.0.0,.0,]heptadeca-2,4,6,12,14-pentaen-4-yl}oxy)sulfonyl]acetate	Generator
2-[({5,16-dimethoxy-10-azatetracyclo[8.7.0.0,.0,]heptadeca-2,4,6,12,14-pentaen-4-yl}oxy)sulphonyl]acetate	Generator
2-[({5,16-dimethoxy-10-azatetracyclo[8.7.0.0,.0,]heptadeca-2,4,6,12,14-pentaen-4-yl}oxy)sulphonyl]acetic acid	Generator

Chemical Formula

C₂₀H₂₃NO₇S

Average Mass

421.4600 Da

Monoisotopic Mass

421.11952 Da

IUPAC Name

2-[({5,16-dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,12,14-pentaen-4-yl}oxy)sulfonyl]acetic acid

Traditional Name

({5,16-dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,12,14-pentaen-4-yl}oxysulfonyl)acetic acid

CAS Registry Number

Not Available

SMILES

COC1CC23N(CC=C2C=C1)CCC1=CC(OC)=C(OS(=O)(=O)CC(O)=O)C=C31

InChI Identifier

InChI=1S/C20H23NO7S/c1-26-15-4-3-14-6-8-21-7-5-13-9-17(27-2)18(10-16(13)20(14,21)11-15)28-29(24,25)12-19(22)23/h3-4,6,9-10,15H,5,7-8,11-12H2,1-2H3,(H,22,23)

InChI Key

TZPLXTDTCOMZQQ-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

Species Name	Source	Reference
Erythrina fusca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Erythrina alkaloids

Sub Class

Erythrinanes

Direct Parent

Erythrinanes

Alternative Parents

Substituents

Erythrinane skeleton
Tetrahydroisoquinoline
Indole or derivatives
Anisole
Alkyl aryl ether
Aralkylamine
Sulfonic acid ester
Organosulfonic acid ester
Benzenoid
Pyrroline
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Tertiary aliphatic amine
Amino acid or derivatives
Amino acid
Tertiary amine
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Organic nitrogen compound
Amine
Hydrocarbon derivative
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	2.1	ALOGPS
logP	-1.5	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	8.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	102.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.17 m³·mol⁻¹	ChemAxon
Polarizability	41.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

12308894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ({7,11-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl}oxysulfonyl)acetic acid (NP0194374)

MOL for NP0194374 (({7,11-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl}oxysulfonyl)acetic acid)

3D MOL for NP0194374 (({7,11-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl}oxysulfonyl)acetic acid)

3D SDF for NP0194374 (({7,11-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl}oxysulfonyl)acetic acid)

3D-SDF for NP0194374 (({7,11-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl}oxysulfonyl)acetic acid)

PDB for NP0194374 (({7,11-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl}oxysulfonyl)acetic acid)

3D PDB for NP0194374 (({7,11-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl}oxysulfonyl)acetic acid)

SMILES for NP0194374 (({7,11-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl}oxysulfonyl)acetic acid)

INCHI for NP0194374 (({7,11-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl}oxysulfonyl)acetic acid)

Structure for NP0194374 (({7,11-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl}oxysulfonyl)acetic acid)

3D Structure for NP0194374 (({7,11-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl}oxysulfonyl)acetic acid)