Np mrd loader

Record Information
Version2.0
Created at2024-01-23 04:00:59 UTC
Updated at2024-09-03 04:19:06 UTC
NP-MRD IDNP0332413
Natural Product DOIhttps://doi.org/10.57994/1632
Secondary Accession NumbersNone
Natural Product Identification
Common Name3'-demethoxyterritrems B'
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H32O9
Average Mass512.5550 Da
Monoisotopic Mass512.20463 Da
IUPAC Name(1S,2S,11R,14R,16S)-7-(3,4-dimethoxyphenyl)-2,14-dihydroxy-11,15,15-trimethyl-6,10,17-trioxapentacyclo[14.2.2.0^{1,14}.0^{2,11}.0^{4,9}]icosa-4(9),7-diene-5,19-dione
Traditional Name(1S,2S,11R,14R,16S)-7-(3,4-dimethoxyphenyl)-2,14-dihydroxy-11,15,15-trimethyl-6,10,17-trioxapentacyclo[14.2.2.0^{1,14}.0^{2,11}.0^{4,9}]icosa-4(9),7-diene-5,19-dione
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C=C(C=C1)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)[C@@H]5CC(=O)[C@]34CO5)O2)C(=O)O1
InChI Identifier
InChI=1S/C28H32O9/c1-24(2)22-12-21(29)26(14-35-22)27(24,31)9-8-25(3)28(26,32)13-16-19(37-25)11-18(36-23(16)30)15-6-7-17(33-4)20(10-15)34-5/h6-7,10-11,22,31-32H,8-9,12-14H2,1-5H3/t22-,25+,26-,27+,28+/m0/s1
InChI KeyGBXCFTAAYBBQRG-OVTMDPFBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)Not AvailableCAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of SciencesYuqian Tang; Shuhua Qi2024-01-23View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)Not AvailableCAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of SciencesYuqian Tang; Shuhua Qi2024-01-23View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)Not AvailableCAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of SciencesYuqian Tang; Shuhua Qi2024-01-23View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)Not AvailableCAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of SciencesYuqian Tang; Shuhua Qi2024-01-23View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)Not AvailableCAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of SciencesYuqian Tang; Shuhua Qi2024-01-23View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)Not AvailableCAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of SciencesYuqian Tang; Shuhua Qi2024-01-23View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
logP1.47ChemAxon
pKa (Strongest Acidic)12.82ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.75 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity132.41 m³·mol⁻¹ChemAxon
Polarizability53.86 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available