Np mrd loader

Record Information
Version2.0
Created at2024-03-15 15:45:31 UTC
Updated at2024-11-01 01:38:33 UTC
NP-MRD IDNP0332652
Natural Product DOIhttps://doi.org/10.57994/1912
Secondary Accession NumbersNone
Natural Product Identification
Common NameHygrocin W
Description Based on a literature review very few articles have been published on Hygrocin W.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H35NO8
Average Mass513.5870 Da
Monoisotopic Mass513.23627 Da
IUPAC Name(1S,4R,5E,7S,8S,11Z,21R,22R)-4-ethyl-7,18-dihydroxy-8,11,22-trimethyl-9,25,27-trioxa-15-azatetracyclo[14.8.2.1^{1,21}.0^{20,26}]heptacosa-5,11,16,18,20(26)-pentaene-10,14,23-trione
Traditional Name(1S,4R,5E,7S,8S,11Z,21R,22R)-4-ethyl-7,18-dihydroxy-8,11,22-trimethyl-9,25,27-trioxa-15-azatetracyclo[14.8.2.1^{1,21}.0^{20,26}]heptacosa-5,11,16,18,20(26)-pentaene-10,14,23-trione
CAS Registry NumberNot Available
SMILES
[H][C@@]12O[C@@]3(CC(=O)[C@@H]1C)CC[C@@H](CC)\C=C\[C@H](O)[C@H](C)OC(=O)\C(C)=C/CC(=O)NC1=CC(O)=CC2=C1O3
InChI Identifier
InChI=1S/C28H35NO8/c1-5-18-7-8-22(31)17(4)35-27(34)15(2)6-9-24(33)29-21-13-19(30)12-20-25-16(3)23(32)14-28(36-25,11-10-18)37-26(20)21/h6-8,12-13,16-18,22,25,30-31H,5,9-11,14H2,1-4H3,(H,29,33)/b8-7+,15-6-/t16-,17-,18?,22-,25+,28-/m0/s1
InChI KeyDTGMEEIKONMATB-PVVILNLESA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-20View Spectrum
1D_ NMR13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-20View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, CD2Cl2, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-20View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-20View Spectrum
1D_ NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
rapamycinicus
      Not Available
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
logP4.46ChemAxon
pKa (Strongest Acidic)9.42ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area131.39 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity138.19 m³·mol⁻¹ChemAxon
Polarizability54.32 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 ReferencesNot Available