Np mrd loader

Record Information
Version2.0
Created at2021-01-05 23:12:28 UTC
Updated at2024-09-03 04:14:46 UTC
NP-MRD IDNP0013914
Natural Product DOIhttps://doi.org/10.57994/0036
Secondary Accession NumbersNone
Natural Product Identification
Common NameAranciamycin I
Provided ByNPAtlasNPAtlas Logo
Description Aranciamycin I is found in Streptomyces. Based on a literature review very few articles have been published on (8R,10S)-1,8,11-trihydroxy-8-methyl-10-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5,7,8,9,10,12-hexahydrotetracene-5,12-dione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC25H26O10
Average Mass486.4730 Da
Monoisotopic Mass486.15260 Da
IUPAC Name(8R,10S)-1,8,11-trihydroxy-8-methyl-10-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
Traditional Name(8R,10S)-1,8,11-trihydroxy-8-methyl-10-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-9,10-dihydro-7H-tetracene-5,12-dione
CAS Registry NumberNot Available
SMILES
C[C@@H]1O[C@@H](O[C@H]2C[C@](C)(O)CC3=C2C(O)=C2C(=O)C4=C(C=CC=C4O)C(=O)C2=C3)[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C25H26O10/c1-9-18(27)22(31)23(32)24(34-9)35-14-8-25(2,33)7-10-6-12-17(20(29)15(10)14)21(30)16-11(19(12)28)4-3-5-13(16)26/h3-6,9,14,18,22-24,26-27,29,31-33H,7-8H2,1-2H3/t9-,14-,18-,22+,23+,24-,25+/m0/s1
InChI KeyDDBVKKCFOGHUJY-KAEPNFDUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)z.khalil@uq.edu.auNot AvailableNot Available2022-11-17View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)z.khalil@uq.edu.auNot AvailableNot Available2022-11-17View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C6D6, experimental)z.khalil@uq.edu.auNot AvailableNot Available2022-11-17View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)z.khalil@uq.edu.auNot AvailableNot Available2022-11-17View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C6D6, experimental)z.khalil@uq.edu.auNot AvailableNot Available2022-11-17View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)z.khalil@uq.edu.auNot AvailableNot Available2022-11-17View Spectrum
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
StreptomycesNPAtlas
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
logP1.16ALOGPS
logP1.93ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.65ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.98 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity121.24 m³·mol⁻¹ChemAxon
Polarizability49.31 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA005670
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8203940
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10028369
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.5b00095
  2. PMID: 25789410