NP-MRD: Showing NP-Card for Honakeamide A (NP0341950)

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Record Information

Version

2.0

Created at

2024-11-08 03:45:33 UTC

Updated at

2024-11-28 05:35:05 UTC

NP-MRD ID

NP0341950

Natural Product DOI

https://doi.org/10.57994/3440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Honakeamide A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02052303562D          

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M  END


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M  END
> <DATABASE_ID>
NP0341950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C[C@@H](OC(C)=O)[C@@H](C)\C=C(/C)[C@H](C[C@H](OC(C)=O)[C@@H](C)[C@@H]1CC[C@@H](C)[C@H](O)CCCC2=NC(=CS2)\C=C(C)\C(=O)N[C@@H]([C@@H](C)OC(C)=O)C(=O)O1)OC(C)=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C44H68N2O13S/c1-13-35(54-12)21-38(56-31(9)48)25(3)19-26(4)39(57-32(10)49)22-40(58-33(11)50)28(6)37-18-17-24(2)36(51)15-14-16-41-45-34(23-60-41)20-27(5)43(52)46-42(44(53)59-37)29(7)55-30(8)47/h19-20,23-25,28-29,35-40,42,51H,13-18,21-22H2,1-12H3,(H,46,52)/b26-19+,27-20+/t24-,25+,28+,29-,35-,36-,37+,38-,39+,40+,42+/m1/s1

> <INCHI_KEY>
QSHDWOAVNWMCPS-YDMQLXJVSA-N

> <FORMULA>
C44H68N2O13S

> <MOLECULAR_WEIGHT>
865.09

> <EXACT_MASS>
864.444211432

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
93.53699752496675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R,6S,7E,9S,11S,12S)-9,11-bis(acetyloxy)-12-[(2E,6S,9S,12R,13R)-6-[(1R)-1-(acetyloxy)ethyl]-13-hydroxy-3,12-dimethyl-4,7-dioxo-8-oxa-18-thia-5,20-diazabicyclo[15.2.1]icosa-1(19),2,17(20)-trien-9-yl]-3-methoxy-6,8-dimethyltridec-7-en-5-yl acetate

> <JCHEM_LOGP>
4.863095622666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.959193927383382

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.832534159969176

> <JCHEM_PKA_STRONGEST_BASIC>
2.5737226236360877

> <JCHEM_POLAR_SURFACE_AREA>
202.95

> <JCHEM_REFRACTIVITY>
223.67920000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R,6S,7E,9S,11S,12S)-9,11-bis(acetyloxy)-12-[(2E,6S,9S,12R,13R)-6-[(1R)-1-(acetyloxy)ethyl]-13-hydroxy-3,12-dimethyl-4,7-dioxo-8-oxa-18-thia-5,20-diazabicyclo[15.2.1]icosa-1(19),2,17(20)-trien-9-yl]-3-methoxy-6,8-dimethyltridec-7-en-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-FEB-23         0                                  
HETATM    1  C   UNK     0       6.228  -2.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.723  -1.316   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.211  -1.025   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.203  -2.189   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.707  -3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.707   0.431   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.195   0.722   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.691   2.177   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.179   2.468   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.326   3.923   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.830   1.304   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.187  -0.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.326  -0.151   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.691  -1.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.683  -3.062   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.830  -2.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.187  -4.517   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.179  -5.681   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.342  -6.554   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.838  -3.935   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.699  -4.808   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.203  -6.263   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.715  -6.554   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.723  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.236  -5.681   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.219  -3.935   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.195  -7.427   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.683  -7.136   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.699  -8.882   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.707  -7.718   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.219  -8.009   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.228  -6.845   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.187  -8.591   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.179  -9.755   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.683 -11.211   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.195 -11.502   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.326 -12.375   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.838 -12.084   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.179 -13.830   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.830 -14.994   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.326 -16.449   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.187 -16.740   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       2.195 -15.576   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       3.707 -15.867   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.715 -14.703   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.211 -13.248   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.699 -12.957   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.219 -12.084   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       4.715 -10.629   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       5.723  -9.464   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.236  -9.755   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.244  -8.591   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       9.756  -8.882   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.764  -7.718   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.260 -10.338   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       7.740 -11.211   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.732 -12.375   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       3.737 -17.407   0.000  0.00  0.00           C+0
HETATM   60  S   UNK     0       2.282 -17.911   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   51                                                  
CONECT   33   32                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   60                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   59                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   50   32   52                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   52                                                            
CONECT   58   49                                                            
CONECT   59   45   60                                                       
CONECT   60   59   43                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₆₈N₂O₁₃S

Average Mass

865.0900 Da

Monoisotopic Mass

864.44421 Da

IUPAC Name

(3R,5R,6S,7E,9S,11S,12S)-9,11-bis(acetyloxy)-12-[(2E,6S,9S,12R,13R)-6-[(1R)-1-(acetyloxy)ethyl]-13-hydroxy-3,12-dimethyl-4,7-dioxo-8-oxa-18-thia-5,20-diazabicyclo[15.2.1]icosa-1(19),2,17(20)-trien-9-yl]-3-methoxy-6,8-dimethyltridec-7-en-5-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C[C@@H](OC(C)=O)[C@@H](C)\C=C(/C)[C@H](C[C@H](OC(C)=O)[C@@H](C)[C@@H]1CC[C@@H](C)[C@H](O)CCCC2=NC(=CS2)\C=C(C)\C(=O)N[C@@H]([C@@H](C)OC(C)=O)C(=O)O1)OC(C)=O)OC

InChI Identifier

InChI=1S/C44H68N2O13S/c1-13-35(54-12)21-38(56-31(9)48)25(3)19-26(4)39(57-32(10)49)22-40(58-33(11)50)28(6)37-18-17-24(2)36(51)15-14-16-41-45-34(23-60-41)20-27(5)43(52)46-42(44(53)59-37)29(7)55-30(8)47/h19-20,23-25,28-29,35-40,42,51H,13-18,21-22H2,1-12H3,(H,46,52)/b26-19+,27-20+/t24-,25+,28+,29-,35-,36-,37+,38-,39+,40+,42+/m1/s1

InChI Key

QSHDWOAVNWMCPS-YDMQLXJVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Faculty of Pharmacy, Keio University	Yoshinori Uekusa	2024-11-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Faculty of Pharmacy, Keio University	Yoshinori Uekusa	2024-11-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	Faculty of Pharmacy, Keio University	Yoshinori Uekusa	2024-11-08	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Faculty of Pharmacy, Keio University	Yoshinori Uekusa	2024-11-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Faculty of Pharmacy, Keio University	Yoshinori Uekusa	2024-11-08	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Faculty of Pharmacy, Keio University	Yoshinori Uekusa	2024-11-08	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Faculty of Pharmacy, Keio University	Yoshinori Uekusa	2024-11-08	View Spectrum
LRHSQMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Faculty of Pharmacy, Keio University	Yoshinori Uekusa	2024-11-08	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Moorena producens PAL		Not Available

Chemical Taxonomy

Classification

Not classified

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	4.86	ChemAxon
pKa (Strongest Acidic)	10.83	ChemAxon
pKa (Strongest Basic)	2.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	202.95 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	223.68 m³·mol⁻¹	ChemAxon
Polarizability	93.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Honakeamide A (NP0341950)

MOL for NP0341950 (Honakeamide A)

3D MOL for NP0341950 (Honakeamide A)

3D SDF for NP0341950 (Honakeamide A)

3D-SDF for NP0341950 (Honakeamide A)

PDB for NP0341950 (Honakeamide A)

3D PDB for NP0341950 (Honakeamide A)

SMILES for NP0341950 (Honakeamide A)

INCHI for NP0341950 (Honakeamide A)

Structure for NP0341950 (Honakeamide A)

3D Structure for NP0341950 (Honakeamide A)