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Record Information
Version2.0
Created at2021-06-20 19:15:44 UTC
Updated at2021-06-30 00:07:21 UTC
NP-MRD IDNP0035961
Secondary Accession NumbersNone
Natural Product Identification
Common Namechaetoviridin D
Provided ByJEOL DatabaseJEOL Logo
Description chaetoviridin D is found in Chaetomium globosum. chaetoviridin D was first documented in 2011 (Borges, W. S., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC23H29ClO8
Average Mass468.9300 Da
Monoisotopic Mass468.15510 Da
IUPAC Name(6aS,8S,9S,9aS)-5-chloro-8-hydroxy-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-8-[(2S,3S)-3-hydroxybutan-2-yl]-6a-methyl-6-oxo-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-9-carboxylic acid
Traditional Name(6aS,8S,9S,9aS)-5-chloro-8-hydroxy-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-8-[(2S,3S)-3-hydroxybutan-2-yl]-6a-methyl-6-oxo-9H,9aH-furo[2,3-h]isochromene-9-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)[C@@]1([H])[C@@]2([H])C3=C([H])OC(\C([H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C([H])C3=C(Cl)C(=O)[C@]2(O[C@@]1(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C23H29ClO8/c1-10(12(3)25)6-7-14-8-15-16(9-31-14)17-18(21(28)29)23(30,11(2)13(4)26)32-22(17,5)20(27)19(15)24/h6-13,17-18,25-26,30H,1-5H3,(H,28,29)/b7-6+/t10-,11+,12-,13+,17-,18-,22+,23+/m1/s1
InChI KeyXRAUZMCPLQFGLF-GOWFEXQQSA-N
Experimental Spectra
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chaetomium globosumJEOL database
    • Borges, W. S., et al, J. Nat. Prod. 74, 1182 (2011)
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
logP2.46ALOGPS
logP1.46ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)4.11ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity119.86 m³·mol⁻¹ChemAxon
Polarizability48.15 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Borges, W. S., et al. (2011). Borges, W. S., et al, J. Nat. Prod. 74, 1182 (2011). J. Nat. Prod..