NP-MRD: Showing NP-Card for (1r,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl (2r,3r,4r,6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate (NP0269404)

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Record Information

Version

2.0

Created at

2022-09-08 14:52:30 UTC

Updated at

2022-09-08 14:52:30 UTC

NP-MRD ID

NP0269404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl (2r,3r,4r,6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

Description

(1R,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]Henicosa-4(9),5,7,16,19-pentaen-15-yl (2R,3R,4R,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. (1r,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl (2r,3r,4r,6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate is found in Menisporopsis theobromae. Based on a literature review very few articles have been published on (1R,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]Henicosa-4(9),5,7,16,19-pentaen-15-yl (2R,3R,4R,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082216522D          

 44 48  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309082216522D          

 44 48  0  0  1  0            999 V2000
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   -0.7680   -3.0012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7680   -2.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -3.4137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0535   -4.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -2.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -3.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -3.0012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0283   -2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -1.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -2.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -3.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -4.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3443   -4.7410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054   -4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994   -5.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -5.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -6.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -7.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589   -7.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -8.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -8.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -7.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -6.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -6.3032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9776   -6.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -5.6431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4931   -5.4595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -5.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -4.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -4.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -4.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716   -3.4659    0.0000 C   0  0  2  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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 23 43  1  0  0  0  0
 44 43  1  6  0  0  0
 21 44  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS[C@@]12CC3=COC=C[C@H](OC(=O)[C@H](C)[C@H](O)[C@@H](C)C(=O)C(\C)=C\C)[C@H]3N1C(=O)[C@]1(SC)[C@H](O)C3=CC=CC(O)=C3N1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N2O9S2/c1-7-15(2)24(35)16(3)25(36)17(4)27(38)42-21-11-12-41-14-18-13-30(43-5)28(39)33-23-19(9-8-10-20(23)34)26(37)31(33,44-6)29(40)32(30)22(18)21/h7-12,14,16-17,21-22,25-26,34,36-37H,13H2,1-6H3/b15-7+/t16-,17+,21-,22-,25+,26+,30+,31+/m0/s1

> <INCHI_KEY>
NUNCDQJROUUESZ-MYYAAZBDSA-N

> <FORMULA>
C31H36N2O9S2

> <MOLECULAR_WEIGHT>
644.75

> <EXACT_MASS>
644.186223095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
64.49373857071643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-4,6,8,16,19-pentaen-15-yl (2R,3R,4R,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

> <JCHEM_LOGP>
3.865708305000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015618921869951

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.43764867134654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1198159560030057

> <JCHEM_POLAR_SURFACE_AREA>
153.91

> <JCHEM_REFRACTIVITY>
166.25730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-4,6,8,16,19-pentaen-15-yl (2R,3R,4R,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.102  -6.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.768  -5.602   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.435  -6.372   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.435  -7.912   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.101  -5.602   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.101  -4.062   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.767  -6.372   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.767  -7.912   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.434  -5.602   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.434  -4.062   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.100  -6.372   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.100  -7.912   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.234  -5.602   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.234  -4.062   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.568  -6.372   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.901  -5.602   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.786  -4.066   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.915  -3.019   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.438  -3.249   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.208  -4.582   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.645  -6.016   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.532  -7.275   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.608  -8.507   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0       8.109  -8.850   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0       9.157  -7.721   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.906 -10.018   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.363 -10.516   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       5.746 -11.031   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.723 -12.571   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.852 -13.619   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.323 -13.165   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.509 -15.120   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.037 -15.574   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.909 -14.527   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.251 -13.025   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.365 -11.766   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.825 -11.743   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.288 -10.534   0.000  0.00  0.00           C+0
HETATM   39  S   UNK     0       2.787 -10.191   0.000  0.00  0.00           S+0
HETATM   40  C   UNK     0       1.442 -10.941   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.991  -9.023   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.534  -8.525   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       5.151  -8.010   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       5.174  -6.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   44                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   44                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26   43                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   38                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   29   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   28   39   41                                             
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   23   44                                                  
CONECT   44   43   21   16                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1R,10R,11R,14S,15S)-5,10-Dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-4(9),5,7,16,19-pentaen-15-yl (2R,3R,4R,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoic acid	Generator
(1R,10R,11R,14S,15S)-5,10-Dihydroxy-1,11-bis(methylsulphanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-4(9),5,7,16,19-pentaen-15-yl (2R,3R,4R,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate	Generator
(1R,10R,11R,14S,15S)-5,10-Dihydroxy-1,11-bis(methylsulphanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-4(9),5,7,16,19-pentaen-15-yl (2R,3R,4R,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoic acid	Generator

Chemical Formula

C₃₁H₃₆N₂O₉S₂

Average Mass

644.7500 Da

Monoisotopic Mass

644.18622 Da

IUPAC Name

(1R,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-4,6,8,16,19-pentaen-15-yl (2R,3R,4R,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CS[C@@]12CC3=COC=C[C@H](OC(=O)[C@H](C)[C@H](O)[C@@H](C)C(=O)C(\C)=C\C)[C@H]3N1C(=O)[C@]1(SC)[C@H](O)C3=CC=CC(O)=C3N1C2=O

InChI Identifier

InChI=1S/C31H36N2O9S2/c1-7-15(2)24(35)16(3)25(36)17(4)27(38)42-21-11-12-41-14-18-13-30(43-5)28(39)33-23-19(9-8-10-20(23)34)26(37)31(33,44-6)29(40)32(30)22(18)21/h7-12,14,16-17,21-22,25-26,34,36-37H,13H2,1-6H3/b15-7+/t16-,17+,21-,22-,25+,26+,30+,31+/m0/s1

InChI Key

NUNCDQJROUUESZ-MYYAAZBDSA-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
Menisporopsis theobromae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Alpha-amino acid or derivatives
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acid ester
N-alkylpiperazine
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
1,4-diazinane
Hydroxy acid
Piperazine
Benzenoid
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Enone
Alpha,beta-unsaturated ketone
Acryloyl-group
Tertiary carboxylic acid amide
Pyrrolidine
Carboxylic acid ester
Carboxamide group
Ketone
Lactam
Secondary alcohol
Monocarboxylic acid or derivatives
Hemithioaminal
Carboxylic acid derivative
Azacycle
Thioether
Oxacycle
Dialkylthioether
Sulfenyl compound
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organosulfur 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	3.87	ChemAxon
pKa (Strongest Acidic)	8.44	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	166.26 m³·mol⁻¹	ChemAxon
Polarizability	64.49 Å³	ChemAxon
Number of Rings	5	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

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

163190359

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl (2r,3r,4r,6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate (NP0269404)

MOL for NP0269404 ((1r,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl (2r,3r,4r,6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D MOL for NP0269404 ((1r,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl (2r,3r,4r,6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D SDF for NP0269404 ((1r,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl (2r,3r,4r,6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D-SDF for NP0269404 ((1r,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl (2r,3r,4r,6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

PDB for NP0269404 ((1r,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl (2r,3r,4r,6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D PDB for NP0269404 ((1r,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl (2r,3r,4r,6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

SMILES for NP0269404 ((1r,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl (2r,3r,4r,6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

INCHI for NP0269404 ((1r,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl (2r,3r,4r,6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

Structure for NP0269404 ((1r,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl (2r,3r,4r,6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D Structure for NP0269404 ((1r,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl (2r,3r,4r,6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)