NP-MRD: Showing NP-Card for 3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid (NP0202739)

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Record Information

Version

2.0

Created at

2022-09-04 22:00:59 UTC

Updated at

2022-09-04 22:00:59 UTC

NP-MRD ID

NP0202739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid

Description

3-({24-[(2-Carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]Dotriaconta-1(31),4,6,10,12,14,16(32),19,21,25,27,29-dodecaen-9-yl}amino)-5-hydroxybenzoic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Based on a literature review very few articles have been published on 3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]Dotriaconta-1(31),4,6,10,12,14,16(32),19,21,25,27,29-dodecaen-9-yl}amino)-5-hydroxybenzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200012D          

 63 69  0  0  0  0            999 V2000
    9.0923    0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8997    0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462   -0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2476   -0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783   -1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7693   -1.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7997   -2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202   -1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082   -1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -0.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757   -2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4552   -2.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671   -2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791   -3.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0460   -3.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7941   -3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4442   -3.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2092   -3.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8593   -2.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3240   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6739   -4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7887   -5.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5537   -5.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1386   -6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9090   -4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7802   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4676   -5.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0573   -4.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2469   -5.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -4.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131   -5.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819   -4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805   -4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831   -3.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -3.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -2.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766   -3.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -3.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165   -1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -0.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    2.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    2.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479   -0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143   -0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131   -0.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6363   -4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707   -5.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0653   -3.5795    0.0000 N   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  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  2  0  0  0  0
 16 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
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 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
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  2 57  1  0  0  0  0
 43 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 41 60  1  0  0  0  0
 14 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 12 63  1  0  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
   -2.5711    4.6610   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    3.5841   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    3.5001   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    2.6249   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    2.1194   -2.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2173    3.0571   -3.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    2.0157   -2.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    3.0882   -3.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    3.2179   -4.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    4.3243   -4.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    2.2466   -3.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    1.1817   -3.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    1.0461   -2.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -0.1642   -1.6032 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4763    0.2538   -0.1961 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -0.1606    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9424    0.6574    2.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    1.7377    3.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -0.6095    2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8579   -2.9940    2.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8968   -2.8379   -0.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2523   -2.5864   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -3.6691   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8254   -4.7286   -2.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9167   -0.0384    2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158   -0.7374    2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8231   -0.9787    3.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4661    1.5040   -2.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    2.7893   -2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716    0.7468   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    2.1353   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689    0.0320   -1.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -0.7002   -1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -1.8841   -1.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474    0.0711   -2.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    5.5241   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    5.0676   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052200012D          

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M  END
> <DATABASE_ID>
NP0202739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC(O)C2=CC(O)=CC3=C2C(NC2=CC=CC=C2C(O)=O)(C(O)=N3)C(=O)C=CC(C)=CCC(O)C2=CC(O)=CC3=C2C(NC2=CC(O)=CC(=C2)C(O)=O)(C(O)=N3)C(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H40N4O13/c1-22-8-12-36(55)31-19-28(53)21-34-40(31)46(44(63)48-34,50-32-6-4-3-5-29(32)42(60)61)38(57)14-10-23(2)7-11-35(54)30-18-27(52)20-33-39(30)45(43(62)47-33,37(56)13-9-22)49-25-15-24(41(58)59)16-26(51)17-25/h3-10,13-21,35-36,49-55H,11-12H2,1-2H3,(H,47,62)(H,48,63)(H,58,59)(H,60,61)

> <INCHI_KEY>
MWOJOCPPUCONTI-UHFFFAOYSA-N

> <FORMULA>
C46H40N4O13

> <MOLECULAR_WEIGHT>
856.841

> <EXACT_MASS>
856.259187364

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
85.02105164172944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1^{9,12}.0^{27,31}.0^{16,32}]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid

> <JCHEM_LOGP>
6.993037796333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.615190338419876

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0062143866132955

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4854595252159752

> <JCHEM_POLAR_SURFACE_AREA>
299.13

> <JCHEM_REFRACTIVITY>
238.64630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1^{9,12}.0^{27,31}.0^{16,32}]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      16.972   1.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.613   0.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.006  -0.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.129  -1.559   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.306  -2.895   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.969  -2.626   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      20.159  -4.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.638  -2.972   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.122  -2.699   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.187  -1.362   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.128  -3.876   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.650  -5.324   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.165  -5.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.374  -7.123   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      20.619  -6.248   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      22.016  -6.752   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.229  -5.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.657  -6.380   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      25.871  -5.432   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      24.871  -7.905   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.658  -8.854   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.872 -10.379   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.300 -10.955   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      22.659 -11.327   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      22.230  -8.277   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.256  -8.465   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      19.539  -9.553   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.907  -9.207   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.394  -9.495   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.866  -9.302   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.465 -10.870   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.473  -8.647   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.350  -7.592   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.608  -6.243   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.910  -6.946   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.320  -4.730   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.103  -5.674   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.677  -5.092   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.235  -5.796   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.468  -3.566   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.685  -2.622   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.111  -3.204   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.105  -2.028   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      11.319  -0.342   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       9.936   0.369   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.551  -0.306   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.275   0.555   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.382   2.092   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.766   2.767   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.043   1.906   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.344   3.475   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.799   3.980   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.180   4.483   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.223  -0.686   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      11.751   1.012   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      13.572   0.056   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.085   0.344   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.293  -0.719   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.056   0.537   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0       8.798  -1.087   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      17.988  -7.793   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      18.052  -9.669   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0      16.922  -6.682   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   63                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15   26   61                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   16                                                       
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   60                                                  
CONECT   42   41   36   43                                                  
CONECT   43   42   44   54   58                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   43   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56    2                                                       
CONECT   58   43   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   41                                                       
CONECT   61   14   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   12                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

View in JSmol

Synonyms

Value	Source
3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1,.0,.0,]dotriaconta-1(31),4,6,10,12,14,16(32),19,21,25,27,29-dodecaen-9-yl}amino)-5-hydroxybenzoate	Generator

Chemical Formula

C₄₆H₄₀N₄O₁₃

Average Mass

856.8410 Da

Monoisotopic Mass

856.25919 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CCC(O)C2=CC(O)=CC3=C2C(NC2=CC=CC=C2C(O)=O)(C(O)=N3)C(=O)C=CC(C)=CCC(O)C2=CC(O)=CC3=C2C(NC2=CC(O)=CC(=C2)C(O)=O)(C(O)=N3)C(=O)C=C1

InChI Identifier

InChI=1S/C46H40N4O13/c1-22-8-12-36(55)31-19-28(53)21-34-40(31)46(44(63)48-34,50-32-6-4-3-5-29(32)42(60)61)38(57)14-10-23(2)7-11-35(54)30-18-27(52)20-33-39(30)45(43(62)47-33,37(56)13-9-22)49-25-15-24(41(58)59)16-26(51)17-25/h3-10,13-21,35-36,49-55H,11-12H2,1-2H3,(H,47,62)(H,48,63)(H,58,59)(H,60,61)

InChI Key

MWOJOCPPUCONTI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Aminobenzoic acid
Hydroxybenzoic acid
Aminobenzoic acid or derivatives
Indole or derivatives
Benzoic acid
Aminophenol
Benzoyl
M-aminophenol
Phenylalkylamine
Aniline or substituted anilines
Phenol
Aralkylamine
Secondary aliphatic/aromatic amine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Vinylogous amide
Cyclic carboximidic acid
Amino acid or derivatives
Amino acid
Ketone
Secondary alcohol
Organic 1,3-dipolar compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Polyol
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
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	6.99	ChemAxon
pKa (Strongest Acidic)	2.01	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

162876589

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid (NP0202739)

MOL for NP0202739 (3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid)

3D MOL for NP0202739 (3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid)

3D SDF for NP0202739 (3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid)

3D-SDF for NP0202739 (3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid)

PDB for NP0202739 (3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid)

3D PDB for NP0202739 (3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid)

SMILES for NP0202739 (3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid)

INCHI for NP0202739 (3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid)

Structure for NP0202739 (3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid)

3D Structure for NP0202739 (3-({24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl}amino)-5-hydroxybenzoic acid)