Np mrd loader

Record Information
Version2.0
Created at2022-04-29 03:59:29 UTC
Updated at2022-04-29 03:59:29 UTC
NP-MRD IDNP0082923
Secondary Accession NumbersNone
Natural Product Identification
Common NameThiomycalolide A
Description Thiomycalolide A is found in Mycales sp.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC57H81N7O20S
Average Mass1216.3600 Da
Monoisotopic Mass1215.52571 Da
IUPAC Name(2S)-4-{[(1S)-2-{[(10S,11S,14R,16R,20R,21R,22R,24Z)-20-[(2R,3R,7S,8S,9R,10E)-8-(acetyloxy)-2-methoxy-3,7,9-trimethyl-11-(N-methylformamido)-6-oxoundec-10-en-1-yl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}-2-aminobutanoic acid
Traditional Name(2S)-4-{[(1S)-2-{[(10S,11S,14R,16R,20R,21R,22R,24Z)-20-[(2R,3R,7S,8S,9R,10E)-8-(acetyloxy)-2-methoxy-3,7,9-trimethyl-11-(N-methylformamido)-6-oxoundec-10-en-1-yl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl}-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}-2-aminobutanoic acid
CAS Registry NumberNot Available
SMILES
CO[C@H](C[C@H]1OC(=O)C[C@@H](O)C[C@H](CC(=O)[C@@H](C)[C@H](OC)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C/C[C@@H](OC)[C@H]1C)=N2)SC[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](C)CCC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O
InChI Identifier
InChI=1S/C57H81N7O20S/c1-30(14-16-43(68)32(3)52(83-35(6)66)31(2)18-19-64(7)29-65)46(78-9)23-47-34(5)45(77-8)12-11-13-49-61-40(26-80-49)55-63-41(27-82-55)56-62-39(25-81-56)53(79-10)33(4)44(69)22-37(20-36(67)21-51(73)84-47)85-28-42(54(74)59-24-50(71)72)60-48(70)17-15-38(58)57(75)76/h11,13,18-19,25-27,29-34,36-38,42,45-47,52-53,67H,12,14-17,20-24,28,58H2,1-10H3,(H,59,74)(H,60,70)(H,71,72)(H,75,76)/b13-11-,19-18+/t30-,31-,32-,33-,34-,36+,37-,38+,42-,45-,46-,47-,52+,53+/m1/s1
InChI KeyRVLWNQNWLCPIMQ-WHSUNVHWSA-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
Mycales sp.-
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
logP0.78ALOGPS
logP-0.71ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)1.81ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area391.88 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity323.51 m³·mol⁻¹ChemAxon
Polarizability126.16 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available