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Record Information
Version1.0
Created at2020-12-09 03:06:39 UTC
Updated at2021-07-15 16:53:39 UTC
NP-MRD IDNP0006033
Secondary Accession NumbersNone
Natural Product Identification
Common NameAntimycin A12
Provided ByNPAtlasNPAtlas Logo
Description Antimycin A12 is found in Streptomyces sp. It was first documented in 2005 (PMID: 16161485). Based on a literature review very few articles have been published on Antimycin A12.
Structure
Thumb
Synonyms
ValueSource
N-[(2R,3S,6S,7R,8R)-2,6-Dimethyl-8-(3-methylbutyl)-7-[(4-methylpentanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidateGenerator
Chemical FormulaC28H40N2O9
Average Mass548.6330 Da
Monoisotopic Mass548.27338 Da
IUPAC Name(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl 4-methylpentanoate
Traditional Name(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl 4-methylpentanoate
CAS Registry NumberNot Available
SMILES
CC(C)CC[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O
InChI Identifier
InChI=1S/C28H40N2O9/c1-15(2)10-12-20-25(39-22(32)13-11-16(3)4)18(6)38-28(36)23(17(5)37-27(20)35)30-26(34)19-8-7-9-21(24(19)33)29-14-31/h7-9,14-18,20,23,25,33H,10-13H2,1-6H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1
InChI KeyWYUGOGXYPNANHL-SBOOETFBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP3.23ALOGPS
logP4.79ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)7.51ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area157.33 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity141.82 m³·mol⁻¹ChemAxon
Polarizability59.56 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA004374
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9641797
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11466961
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hosotani N, Kumagai K, Nakagawa H, Shimatani T, Saji I: Antimycins A10 approximately A16, seven new antimycin antibiotics produced by Streptomyces spp. SPA-10191 and SPA-8893. J Antibiot (Tokyo). 2005 Jul;58(7):460-7. doi: 10.1038/ja.2005.61. [PubMed:16161485 ]