NP-MRD: Showing NP-Card for [10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid (NP0321339)

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Record Information

Version

2.0

Created at

2022-09-11 23:29:47 UTC

Updated at

2022-09-11 23:29:47 UTC

NP-MRD ID

NP0321339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid

Description

BACULIFERIN A belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. [10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid is found in Iotrochota baculifera. BACULIFERIN A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231517332D          

 56 63  0  0  0  0            999 V2000
   -0.6851   -6.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -5.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -4.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -3.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -3.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -3.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -2.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -2.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -2.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -0.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  2 56  1  0  0  0  0
M  END

     RDKit          3D

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 34 75  1  0
  5 57  1  0
  6 58  1  0
  8 59  1  0
 10 60  1  0
 11 61  1  0
 25 70  1  0
 24 69  1  0
M  END


  Mrv1533004231517332D          

 56 63  0  0  0  0            999 V2000
   -0.6851   -6.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -5.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -4.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -3.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -3.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -3.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -2.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -2.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -2.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -0.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    0.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749    2.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    2.5175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    2.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    2.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    3.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -1.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -3.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -3.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -3.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -2.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -3.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -4.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517   -4.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -5.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -4.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894   -4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -5.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 22 38  1  0  0  0  0
 27 38  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 39 46  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 47 54  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  2  0  0  0  0
  2 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(CCN2C3=C(C(=O)C4=CC(O)=C(O)C=C4C3=C3C2=C(C(=O)C2=CC(O)=C(OS(O)(=O)=O)C=C32)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H27NO14S/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(50)23-14-30(48)29(47)13-21(23)35(37)36-22-16-32(55-56(52,53)54)31(49)15-24(22)40(51)34(38(36)41)19-4-8-26(44)28(46)12-19/h1-8,11-16,42-49H,9-10H2,(H,52,53,54)

> <INCHI_KEY>
HRFXOPOJRBCNFQ-UHFFFAOYSA-N

> <FORMULA>
C40H27NO14S

> <MOLECULAR_WEIGHT>
777.71

> <EXACT_MASS>
777.115225727

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
75.14751493907644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
5.767907551333333

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.523004766345406

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.343790847736196

> <JCHEM_PKA_STRONGEST_BASIC>
-4.861825846376047

> <JCHEM_POLAR_SURFACE_AREA>
262.81999999999994

> <JCHEM_REFRACTIVITY>
202.85819999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0      -1.279 -11.337   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.578  -9.965   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.416  -8.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.715  -7.302   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.823  -7.223   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.524  -5.851   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.061  -5.772   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.762  -4.401   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.283  -4.162   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.479  -5.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.917  -4.582   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.113  -5.552   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.160  -3.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.598  -2.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.841  -0.990   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.279  -0.439   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.645  -0.019   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.887   1.502   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.207  -0.570   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.964  -2.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.526  -2.641   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.154  -1.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.064  -3.028   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.577  -2.628   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.180  -1.140   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.307  -0.740   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.270  -0.052   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.873   1.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.963   2.524   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.566   4.012   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.451   2.124   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.541   3.211   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0       5.144   4.699   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0       6.632   5.096   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.656   4.302   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.747   6.187   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.848   0.636   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.757  -0.452   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.487  -3.716   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.884  -5.204   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.206  -6.291   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.693  -5.891   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.783  -6.979   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.090  -4.403   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.577  -4.003   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.000  -3.315   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.237  -6.653   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.432  -7.623   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.190  -9.144   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.752  -9.694   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.509 -11.215   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.556  -8.724   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.118  -9.274   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.798  -7.203   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.660  -8.515   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.960  -9.886   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   47                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20    9   22                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22    8   24                                                  
CONECT   24   23   25   39                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   31   38                                                       
CONECT   38   37   22   27                                                  
CONECT   39   24   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   39                                                       
CONECT   47   10   48   54                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   47                                                       
CONECT   55    5   56                                                       
CONECT   56   55    2                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₂₇NO₁₄S

Average Mass

777.7100 Da

Monoisotopic Mass

777.11523 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CCN2C3=C(C(=O)C4=CC(O)=C(O)C=C4C3=C3C2=C(C(=O)C2=CC(O)=C(OS(O)(=O)=O)C=C32)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C1

InChI Identifier

InChI=1S/C40H27NO14S/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(50)23-14-30(48)29(47)13-21(23)35(37)36-22-16-32(55-56(52,53)54)31(49)15-24(22)40(51)34(38(36)41)19-4-8-26(44)28(46)12-19/h1-8,11-16,42-49H,9-10H2,(H,52,53,54)

InChI Key

HRFXOPOJRBCNFQ-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
Iotrochota baculifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
Carbazole
2-naphthol
Arylsulfate
Indole or derivatives
Catechol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Substituted pyrrole
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Heteroaromatic compound
Organic sulfuric acid or derivatives
Pyrrole
Vinylogous amide
Ketone
Azacycle
Organoheterocyclic compound
Polyol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	3.75	ALOGPS
logP	5.77	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	262.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	202.86 m³·mol⁻¹	ChemAxon
Polarizability	75.15 Å³	ChemAxon
Number of Rings	8	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

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

136199844

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid (NP0321339)

MOL for NP0321339 ([10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid)

3D MOL for NP0321339 ([10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid)

3D SDF for NP0321339 ([10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid)

3D-SDF for NP0321339 ([10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid)

PDB for NP0321339 ([10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid)

3D PDB for NP0321339 ([10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid)

SMILES for NP0321339 ([10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid)

INCHI for NP0321339 ([10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid)

Structure for NP0321339 ([10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid)

3D Structure for NP0321339 ([10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid)