NP-MRD: Showing NP-Card for {5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-3,12-diisopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid (NP0264106)

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Record Information

Version

2.0

Created at

2022-09-08 07:31:17 UTC

Updated at

2022-09-08 07:31:17 UTC

NP-MRD ID

NP0264106

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-3,12-diisopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid

Description

2-{5,8,11,14,17,20,23-Heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 2-{5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082209312D          

 70 70  0  0  0  0            999 V2000
   -5.7649   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    1.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1554    2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6963    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0054   -0.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8259   -0.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  4  0  0  0
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 16 22  1  0  0  0  0
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 25 30  1  0  0  0  0
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 11 70  1  0  0  0  0
M  END

     RDKit          3D

158158  0  0  0  0  0  0  0  0999 V2000
   -0.0211   -6.7137    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082209312D          

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M  END
> <DATABASE_ID>
NP0264106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCC1CC(O)=NC(CCC(O)=N)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=NC(C(C)C)C(O)=NC(CC(O)=O)C(O)=NC(CC(C)C)C(O)=NC(C(C)C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C50H88N8O12/c1-27(2)18-16-14-13-15-17-19-33-25-40(60)52-34(20-21-39(51)59)44(63)53-35(22-28(3)4)45(64)54-36(23-29(5)6)47(66)57-42(31(9)10)49(68)56-38(26-41(61)62)46(65)55-37(24-30(7)8)48(67)58-43(32(11)12)50(69)70-33/h27-38,42-43H,13-26H2,1-12H3,(H2,51,59)(H,52,60)(H,53,63)(H,54,64)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,61,62)

> <INCHI_KEY>
XBIPNCBYIRUADC-UHFFFAOYSA-N

> <FORMULA>
C50H88N8O12

> <MOLECULAR_WEIGHT>
993.298

> <EXACT_MASS>
992.652170306

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
107.71742057147276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid

> <JCHEM_LOGP>
10.735602989333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.379280992632329

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.949794590766035

> <JCHEM_POLAR_SURFACE_AREA>
335.81

> <JCHEM_REFRACTIVITY>
274.5818000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-3,12-diisopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

View in JSmol

Synonyms

Value	Source
2-{5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetate	Generator

Chemical Formula

C₅₀H₈₈N₈O₁₂

Average Mass

993.2980 Da

Monoisotopic Mass

992.65217 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCC1CC(O)=NC(CCC(O)=N)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=NC(C(C)C)C(O)=NC(CC(O)=O)C(O)=NC(CC(C)C)C(O)=NC(C(C)C)C(=O)O1

InChI Identifier

InChI=1S/C50H88N8O12/c1-27(2)18-16-14-13-15-17-19-33-25-40(60)52-34(20-21-39(51)59)44(63)53-35(22-28(3)4)45(64)54-36(23-29(5)6)47(66)57-42(31(9)10)49(68)56-38(26-41(61)62)46(65)55-37(24-30(7)8)48(67)58-43(32(11)12)50(69)70-33/h27-38,42-43H,13-26H2,1-12H3,(H2,51,59)(H,52,60)(H,53,63)(H,54,64)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,61,62)

InChI Key

XBIPNCBYIRUADC-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Primary carboxylic acid amide
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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

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

85203525

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-3,12-diisopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid (NP0264106)

MOL for NP0264106 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-3,12-diisopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

3D MOL for NP0264106 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-3,12-diisopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

3D SDF for NP0264106 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-3,12-diisopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

3D-SDF for NP0264106 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-3,12-diisopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

PDB for NP0264106 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-3,12-diisopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

3D PDB for NP0264106 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-3,12-diisopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

SMILES for NP0264106 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-3,12-diisopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

INCHI for NP0264106 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-3,12-diisopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

Structure for NP0264106 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-3,12-diisopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

3D Structure for NP0264106 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-3,12-diisopropyl-25-(8-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)