Np mrd loader

Record Information
Version2.0
Created at2024-06-03 03:49:34 UTC
Updated at2025-02-11 15:47:41 UTC
NP-MRD IDNP0333343
Natural Product DOIhttps://doi.org/10.57994/2701
Secondary Accession NumbersNone
Natural Product Identification
Common Nameunantimycin H1
DescriptionUnantimycin H1 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. unantimycin H1 was first documented in 2024 (PMID: 38662398). Based on a literature review very few articles have been published on unantimycin H1.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC35H43NO10
Average Mass637.7260 Da
Monoisotopic Mass637.28870 Da
IUPAC NameN-[(3S,6S,7R,10S,15S)-15-benzyl-10-[(2S)-butan-2-yl]-7,13,13-trimethyl-2,5,9,12,14-pentaoxo-3-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]benzamide
Traditional NameN-[(3S,6S,7R,10S,15S)-15-benzyl-10-[(2S)-butan-2-yl]-3-isopropyl-7,13,13-trimethyl-2,5,9,12,14-pentaoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]benzamide
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H](CC2=CC=CC=C2)OC(=O)[C@@H](OC(=O)[C@@H](NC(=O)C2=CC=CC=C2)[C@@H](C)OC1=O)C(C)C
InChI Identifier
InChI=1S/C35H43NO10/c1-8-21(4)28-33(41)43-22(5)26(36-30(38)24-17-13-10-14-18-24)31(39)45-27(20(2)3)32(40)44-25(19-23-15-11-9-12-16-23)29(37)35(6,7)34(42)46-28/h9-18,20-22,25-28H,8,19H2,1-7H3,(H,36,38)/t21-,22+,25-,26-,27-,28-/m0/s1
InChI KeyQBIMWCNHVNKFSY-ZNHNOHBUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 800.32494218, C2D6OS, simulated)545627089@qq.comNot AvailableLi zhengyuan2024-06-03View Spectrum
Species
Species of Origin
Species NameSourceReference
Streptomyces conglobatus RJ2
      Not Available
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassDepsipeptides
Direct ParentCyclic depsipeptides
Alternative Parents
Substituents
  • Cyclic depsipeptide
  • Tetracarboxylic acid or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Macrolactam
  • Alpha-amino acid ester
  • Alpha-amino acid or derivatives
  • Benzoic acid or derivatives
  • Benzamide
  • Benzoyl
  • Alpha-acyloxy ketone
  • Fatty acid ester
  • Beta-keto acid
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Monosaccharide
  • Keto acid
  • Monocyclic benzene moiety
  • Cyclic ketone
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Carboxamide group
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.9ChemAxon
pKa (Strongest Acidic)14.99ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area151.37 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity165.31 m³·mol⁻¹ChemAxon
Polarizability66.84 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.4c00013
  2. PMID: 38662398