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Record Information
Version2.0
Created at2022-09-11 23:29:47 UTC
Updated at2022-09-11 23:29:47 UTC
NP-MRD IDNP0321339
Secondary Accession NumbersNone
Natural Product Identification
Common Name[10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid
DescriptionBACULIFERIN A belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. [10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid is found in Iotrochota baculifera. BACULIFERIN A is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC40H27NO14S
Average Mass777.7100 Da
Monoisotopic Mass777.11523 Da
IUPAC Name[10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid
Traditional Name[10,14-bis(3,4-dihydroxyphenyl)-6,18,19-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC=C(CCN2C3=C(C(=O)C4=CC(O)=C(O)C=C4C3=C3C2=C(C(=O)C2=CC(O)=C(OS(O)(=O)=O)C=C32)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C1
InChI Identifier
InChI=1S/C40H27NO14S/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(50)23-14-30(48)29(47)13-21(23)35(37)36-22-16-32(55-56(52,53)54)31(49)15-24(22)40(51)34(38(36)41)19-4-8-26(44)28(46)12-19/h1-8,11-16,42-49H,9-10H2,(H,52,53,54)
InChI KeyHRFXOPOJRBCNFQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Iotrochota baculiferaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassPhenylnaphthalenes
Direct ParentPhenylnaphthalenes
Alternative Parents
Substituents
  • Phenylnaphthalene
  • Carbazole
  • 2-naphthol
  • Arylsulfate
  • Indole or derivatives
  • Catechol
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Substituted pyrrole
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Heteroaromatic compound
  • Organic sulfuric acid or derivatives
  • Pyrrole
  • Vinylogous amide
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Polyol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP3.75ALOGPS
logP5.77ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area262.82 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity202.86 m³·mol⁻¹ChemAxon
Polarizability75.15 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 Compound136199844
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]