NP-MRD: Showing NP-Card for 6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate (NP0141615)

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Record Information

Version

1.0

Created at

2022-09-01 19:58:46 UTC

Updated at

2022-09-01 19:58:46 UTC

NP-MRD ID

NP0141615

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate

Description

6-({8-[3-(Acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]Tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate is found in Streptomyces phytohabitans. Based on a literature review very few articles have been published on 6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]Tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012221582D          

 86 90  0  0  0  0            999 V2000
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M  END

     RDKit          3D

186190  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309012221582D          

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M  END
> <DATABASE_ID>
NP0141615

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(OC1CC(OC(=O)C2=CC=C(O)C(O)=C2)C(OC)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC(C)C(O)CC(O)C(C)CCCC(C)C(O)C(=O)C2(O)OC(CC(O)C2O)CC(CC(O)CCCC(O)C2OC2C1C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H100O24/c1-12-48(82-51-28-49(57(79-11)36(9)80-51)83-61(77)38-20-21-42(65)46(69)23-38)32(5)53(73)33(6)54(74)34(7)55-35(8)56-58(85-56)43(66)18-14-17-39(64)24-40(81-37(10)63)25-41-26-47(70)59(75)62(78,86-41)60(76)52(72)31(4)16-13-15-29(2)44(67)27-45(68)30(3)19-22-50(71)84-55/h19-23,29-36,39-41,43-45,47-49,51-59,64-70,72-75,78H,12-18,24-28H2,1-11H3

> <INCHI_KEY>
ABBFMUJAOCZWJG-UHFFFAOYSA-N

> <FORMULA>
C62H100O24

> <MOLECULAR_WEIGHT>
1229.458

> <EXACT_MASS>
1228.6604541

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
131.06769309759554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
4.1540472479999995

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.34851159012838

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.480030524017268

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9964391503066867

> <JCHEM_POLAR_SURFACE_AREA>
388.18000000000006

> <JCHEM_REFRACTIVITY>
308.5737000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.573   0.294   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      14.670   3.850   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      16.004  -0.000   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11                                                       
CONECT   19    7   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    5                                                       
CONECT   25    3   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   80                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61   85                                             
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   82                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   64   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78   79                                                  
CONECT   78   77   79                                                       
CONECT   79   78   77   80                                                  
CONECT   80   79   35   81                                                  
CONECT   81   80                                                            
CONECT   82   62   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   59   86                                                  
CONECT   86   85                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

View in JSmol

Synonyms

Value	Source
6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0,]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoic acid	Generator

Chemical Formula

C₆₂H₁₀₀O₂₄

Average Mass

1229.4580 Da

Monoisotopic Mass

1228.66045 Da

IUPAC Name

6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(OC1CC(OC(=O)C2=CC=C(O)C(O)=C2)C(OC)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC(C)C(O)CC(O)C(C)CCCC(C)C(O)C(=O)C2(O)OC(CC(O)C2O)CC(CC(O)CCCC(O)C2OC2C1C)OC(C)=O

InChI Identifier

InChI=1S/C62H100O24/c1-12-48(82-51-28-49(57(79-11)36(9)80-51)83-61(77)38-20-21-42(65)46(69)23-38)32(5)53(73)33(6)54(74)34(7)55-35(8)56-58(85-56)43(66)18-14-17-39(64)24-40(81-37(10)63)25-41-26-47(70)59(75)62(78,86-41)60(76)52(72)31(4)16-13-15-29(2)44(67)27-45(68)30(3)19-22-50(71)84-55/h19-23,29-36,39-41,43-45,47-49,51-59,64-70,72-75,78H,12-18,24-28H2,1-11H3

InChI Key

ABBFMUJAOCZWJG-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
Streptomyces phytohabitans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Hexose monosaccharide
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Dihydroxybenzoic acid
Glycosyl compound
Benzoate ester
Tricarboxylic acid or derivatives
Fatty alcohol
Benzoic acid or derivatives
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	1.94	ALOGPS
logP	4.15	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	388.18 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	308.57 m³·mol⁻¹	ChemAxon
Polarizability	131.07 Å³	ChemAxon
Number of Rings	5	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

163061647

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate (NP0141615)

MOL for NP0141615 (6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate)

3D MOL for NP0141615 (6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate)

3D SDF for NP0141615 (6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate)

3D-SDF for NP0141615 (6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate)

PDB for NP0141615 (6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate)

3D PDB for NP0141615 (6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate)

SMILES for NP0141615 (6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate)

INCHI for NP0141615 (6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate)

Structure for NP0141615 (6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate)

3D Structure for NP0141615 (6-({8-[3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl}oxy)-3-methoxy-2-methyloxan-4-yl 3,4-dihydroxybenzoate)