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Record Information
Version2.0
Created at2021-01-06 02:47:26 UTC
Updated at2021-07-15 17:27:31 UTC
NP-MRD IDNP0018182
Secondary Accession NumbersNone
Natural Product Identification
Common NameArthripenoid E
Provided ByNPAtlasNPAtlas Logo
Description Arthripenoid E is found in Arthrinium. Based on a literature review very few articles have been published on Arthripenoid E.
Structure
Thumb
Synonyms
ValueSource
(2S,3R,4R)-2-[(2R,4S,4AS,4BS,5S,10ar,12ar)-7-amino-4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetic acidGenerator
Chemical FormulaC30H45NO9
Average Mass563.6880 Da
Monoisotopic Mass563.30943 Da
IUPAC Name(2S,3R,4R)-2-[(2R,4S,4aS,4bS,5S,10aR,12aR)-7-amino-4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate
Traditional Name(2S,3R,4R)-2-[(2R,4S,4aS,4bS,5S,10aR,12aR)-7-amino-4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate
CAS Registry NumberNot Available
SMILES
CC[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=C(N)C(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](C[C@H](O)[C@]4(C)[C@H]3[C@@H]2O)C(C)(C)O)C1=O
InChI Identifier
InChI=1S/C30H45NO9/c1-9-13(2)25(38-15(4)32)14(3)19-21(31)22(34)20-24(36)27-29(7,40-26(20)23(19)35)11-10-17-30(27,8)16(33)12-18(39-17)28(5,6)37/h13-14,16-18,24-25,27,33,36-37H,9-12,31H2,1-8H3/t13-,14+,16+,17-,18-,24-,25-,27+,29-,30+/m1/s1
InChI KeyUWVDLSYBNGFSIM-HJKQHHPISA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
ArthriniumNPAtlas
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
logP2.23ALOGPS
logP0.9ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)13.68ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area165.61 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity148.04 m³·mol⁻¹ChemAxon
Polarizability61.22 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA024406
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78439909
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139591542
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References