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Jiofuran

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID a24c3638-8415-4ed6-8f48-1785f15dd78f
Taxonomy Organoheterocyclic compounds > Heteroaromatic compounds
IUPAC Name (4R,5S,6R)-6-(2-hydroxyethyl)-5,6-dihydro-4H-cyclopenta[c]furan-4,5-diol
SMILES (Canonical) C1=C2C(C(C(C2=CO1)O)O)CCO
SMILES (Isomeric) C1=C2[C@H]([C@@H]([C@@H](C2=CO1)O)O)CCO
InChI InChI=1S/C9H12O4/c10-2-1-5-6-3-13-4-7(6)9(12)8(5)11/h3-5,8-12H,1-2H2/t5-,8+,9-/m1/s1
InChI Key RMJMFPNPBUGUMP-HFHMMWAZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C9H12O4
Molecular Weight 184.19 g/mol
Exact Mass 184.07355886 g/mol
Topological Polar Surface Area (TPSA) 73.80 Ų
XlogP -1.00
Atomic LogP (AlogP) 0.15
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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124902-19-8

2D Structure

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2D Structure of Jiofuran

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9172 91.72%
Caco-2 - 0.8326 83.26%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5969 59.69%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8989 89.89%
OATP1B3 inhibitior + 0.9673 96.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9589 95.89%
P-glycoprotein inhibitior - 0.9745 97.45%
P-glycoprotein substrate - 0.9563 95.63%
CYP3A4 substrate - 0.6449 64.49%
CYP2C9 substrate - 0.7867 78.67%
CYP2D6 substrate + 0.3770 37.70%
CYP3A4 inhibition - 0.9756 97.56%
CYP2C9 inhibition - 0.8629 86.29%
CYP2C19 inhibition - 0.8283 82.83%
CYP2D6 inhibition - 0.9210 92.10%
CYP1A2 inhibition - 0.6348 63.48%
CYP2C8 inhibition - 0.8579 85.79%
CYP inhibitory promiscuity - 0.9436 94.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5578 55.78%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.5144 51.44%
Skin irritation - 0.7085 70.85%
Skin corrosion - 0.8985 89.85%
Ames mutagenesis - 0.5378 53.78%
Human Ether-a-go-go-Related Gene inhibition - 0.7334 73.34%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5215 52.15%
skin sensitisation - 0.7661 76.61%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.5734 57.34%
Acute Oral Toxicity (c) III 0.4957 49.57%
Estrogen receptor binding - 0.8769 87.69%
Androgen receptor binding - 0.5667 56.67%
Thyroid receptor binding - 0.7817 78.17%
Glucocorticoid receptor binding - 0.7485 74.85%
Aromatase binding - 0.8809 88.09%
PPAR gamma - 0.7626 76.26%
Honey bee toxicity - 0.9109 91.09%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.8704 87.04%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.41% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 90.47% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.82% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.68% 97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Aquilaria malaccensis
Kigelia africana subsp. africana
Rehmannia glutinosa

Cross-Links

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PubChem 5318702
NPASS NPC203286
LOTUS LTS0038325
wikiData Q105240819