NP-MRD: Showing NP-Card for (3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione (NP0280958)

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Record Information

Version

2.0

Created at

2022-09-09 07:02:03 UTC

Updated at

2022-09-09 07:02:03 UTC

NP-MRD ID

NP0280958

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione

Description

Conglobatin 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. (3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione is found in Streptomyces conglobatus. (3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione was first documented in 2021 (PMID: 34723462). Based on a literature review a small amount of articles have been published on Conglobatin (PMID: 34880415) (PMID: 34199986) (PMID: 33672199) (PMID: 33601889).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209022D          

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M  END

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  Mrv1652309092209022D          

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 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 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
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0280958

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(C)C(CC2=CN=CO2)OC(=O)\C(C)=C/C(C)CC(C)C(CC2=CN=CO2)OC(=O)\C(C)=C/1

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N2O6/c1-17-7-19(3)25(11-23-13-29-15-33-23)35-28(32)22(6)10-18(2)8-20(4)26(12-24-14-30-16-34-24)36-27(31)21(5)9-17/h9-10,13-20,25-26H,7-8,11-12H2,1-6H3/b21-9-,22-10-

> <INCHI_KEY>
LAJRJVDLKYGLOO-KGIZCEIGSA-N

> <FORMULA>
C28H38N2O6

> <MOLECULAR_WEIGHT>
498.62

> <EXACT_MASS>
498.272986952

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.52762394941365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,11Z)-3,5,7,11,13,15-hexamethyl-8,16-bis[(1,3-oxazol-5-yl)methyl]-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione

> <JCHEM_LOGP>
4.936097940666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6854910029879124

> <JCHEM_POLAR_SURFACE_AREA>
104.66

> <JCHEM_REFRACTIVITY>
136.6336

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,11Z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       9.207   9.321   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.985  10.258   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.827   9.243   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.369   8.748   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.570   7.221   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.832   8.849   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.451   9.530   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.513   8.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.436  10.688   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.102   9.918   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.102   8.378   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.348   7.472   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.872   6.008   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.668   6.008   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.144   7.472   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.941  12.146   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.041  13.683   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.446  14.081   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.722  15.064   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.501  16.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.880  16.079   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.338  16.574   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.137  18.101   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.875  16.473   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.256  15.792   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.194  17.014   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.272  14.634   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.605  15.404   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.939  14.634   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.346  15.261   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      13.376  14.116   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.606  12.783   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.100  13.103   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.767  13.176   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.666  11.639   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.154  11.241   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16    9   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29                                                       
CONECT   34   27   35                                                       
CONECT   35   34    2   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈N₂O₆

Average Mass

498.6200 Da

Monoisotopic Mass

498.27299 Da

IUPAC Name

(3Z,11Z)-3,5,7,11,13,15-hexamethyl-8,16-bis[(1,3-oxazol-5-yl)methyl]-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione

Traditional Name

(3Z,11Z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione

CAS Registry Number

Not Available

SMILES

CC1CC(C)C(CC2=CN=CO2)OC(=O)\C(C)=C/C(C)CC(C)C(CC2=CN=CO2)OC(=O)\C(C)=C/1

InChI Identifier

InChI=1S/C28H38N2O6/c1-17-7-19(3)25(11-23-13-29-15-33-23)35-28(32)22(6)10-18(2)8-20(4)26(12-24-14-30-16-34-24)36-27(31)21(5)9-17/h9-10,13-20,25-26H,7-8,11-12H2,1-6H3/b21-9-,22-10-

InChI Key

LAJRJVDLKYGLOO-KGIZCEIGSA-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 conglobatus	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
Dicarboxylic acid or derivatives
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxazole
Azole
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.94	ChemAxon
pKa (Strongest Basic)	0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	104.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.63 m³·mol⁻¹	ChemAxon
Polarizability	53.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00018243

Chemspider ID

28584555

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137699599

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lacey H, Chen R, Vuong D, Cowled MS, Lacey E, Rutledge PJ, Piggott AM: Yeppoonic acids A - D: 1,2,4-trisubstituted arene carboxylic acid co-metabolites of conglobatin from an Australian Streptomyces sp. J Antibiot (Tokyo). 2022 Feb;75(2):108-112. doi: 10.1038/s41429-021-00493-4. Epub 2021 Dec 9. [PubMed:34880415 ]
Ju Z, Zhou W, Alharbi HA, Howell DC, Mahmud T: Modulation of Specialized Metabolite Production in Genetically Engineered Streptomyces pactum. ACS Chem Biol. 2021 Nov 19;16(11):2641-2650. doi: 10.1021/acschembio.1c00718. Epub 2021 Nov 1. [PubMed:34723462 ]
Siddiqui FA, Vukic V, Salminen TA, Abankwa D: Elaiophylin Is a Potent Hsp90/ Cdc37 Protein Interface Inhibitor with K-Ras Nanocluster Selectivity. Biomolecules. 2021 Jun 4;11(6). pii: biom11060836. doi: 10.3390/biom11060836. [PubMed:34199986 ]
Siddiqui FA, Parkkola H, Vukic V, Oetken-Lindholm C, Jaiswal A, Kiriazis A, Pavic K, Aittokallio T, Salminen TA, Abankwa D: Novel Small Molecule Hsp90/Cdc37 Interface Inhibitors Indirectly Target K-Ras-Signaling. Cancers (Basel). 2021 Feb 23;13(4). pii: cancers13040927. doi: 10.3390/cancers13040927. [PubMed:33672199 ]
Zhou W, Posri P, Mahmud T: Natural Occurrence of Hybrid Polyketides from Two Distinct Biosynthetic Pathways in Streptomyces pactum. ACS Chem Biol. 2021 Feb 19;16(2):270-276. doi: 10.1021/acschembio.0c00982. Epub 2021 Feb 8. [PubMed:33601889 ]
LOTUS database [Link]

Showing NP-Card for (3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione (NP0280958)

MOL for NP0280958 ((3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione)

3D MOL for NP0280958 ((3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione)

3D SDF for NP0280958 ((3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione)

3D-SDF for NP0280958 ((3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione)

PDB for NP0280958 ((3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione)

3D PDB for NP0280958 ((3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione)

SMILES for NP0280958 ((3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione)

INCHI for NP0280958 ((3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione)

Structure for NP0280958 ((3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione)

3D Structure for NP0280958 ((3z,11z)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione)