Nemanifuranone C

Details

• Internal ID: ae600df6-0953-4770-82a7-6dc28e813d8c
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: 2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one
• InChI: InChI=1S/C8H12O4/c1-4(9)3-6-5(2)7(10)8(11)12-6/h4,8-9,11H,3H2,1-2H3
• InChI Key: QTTCVLNLAFARBW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₄
• Molecular Weight: 172.18 g/mol
• Exact Mass: 172.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.05
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9484	94.84%
Caco-2	-	0.5999	59.99%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5978	59.78%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9194	91.94%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9539	95.39%
P-glycoprotein inhibitior	-	0.9713	97.13%
P-glycoprotein substrate	-	0.9527	95.27%
CYP3A4 substrate	-	0.6400	64.00%
CYP2C9 substrate	-	0.6076	60.76%
CYP2D6 substrate	-	0.8608	86.08%
CYP3A4 inhibition	-	0.9345	93.45%
CYP2C9 inhibition	-	0.9041	90.41%
CYP2C19 inhibition	-	0.7799	77.99%
CYP2D6 inhibition	-	0.9097	90.97%
CYP1A2 inhibition	-	0.8416	84.16%
CYP2C8 inhibition	-	0.9914	99.14%
CYP inhibitory promiscuity	-	0.8403	84.03%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.5542	55.42%
Eye corrosion	-	0.9536	95.36%
Eye irritation	+	0.8394	83.94%
Skin irritation	-	0.5434	54.34%
Skin corrosion	-	0.8508	85.08%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6387	63.87%
Micronuclear	-	0.6841	68.41%
Hepatotoxicity	+	0.6222	62.22%
skin sensitisation	-	0.7620	76.20%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5855	58.55%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5140	51.40%
Acute Oral Toxicity (c)	III	0.3982	39.82%
Estrogen receptor binding	-	0.9191	91.91%
Androgen receptor binding	-	0.7355	73.55%
Thyroid receptor binding	-	0.7641	76.41%
Glucocorticoid receptor binding	-	0.8654	86.54%
Aromatase binding	-	0.9074	90.74%
PPAR gamma	-	0.8944	89.44%
Honey bee toxicity	-	0.9524	95.24%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	+	0.8398	83.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.26%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.20%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	85.96%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.70%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.90%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.69%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.97%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590823
• LOTUS: LTS0140107
• wikiData: Q104196189