4'-Hydroxyaporpinone A

Details

• Internal ID: dfc3bd3e-d6ac-4c4a-b0fe-9f5e51f869e9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (5E)-5-(1,5,6-trihydroxy-5-methylhex-3-yn-2-ylidene)furan-2-one
• InChI: InChI=1S/C11H12O5/c1-11(15,7-13)5-4-8(6-12)9-2-3-10(14)16-9/h2-3,12-13,15H,6-7H2,1H3/b9-8+
• InChI Key: OPUNBWBQUCHJGF-CMDGGOBGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.91
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8675	86.75%
Caco-2	-	0.6237	62.37%
Blood Brain Barrier	+	0.6178	61.78%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6443	64.43%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.8575	85.75%
OATP1B3 inhibitior	+	0.9512	95.12%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9223	92.23%
P-glycoprotein inhibitior	-	0.9821	98.21%
P-glycoprotein substrate	-	0.9029	90.29%
CYP3A4 substrate	-	0.5583	55.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8812	88.12%
CYP3A4 inhibition	-	0.9580	95.80%
CYP2C9 inhibition	-	0.8763	87.63%
CYP2C19 inhibition	-	0.8487	84.87%
CYP2D6 inhibition	-	0.9264	92.64%
CYP1A2 inhibition	-	0.8135	81.35%
CYP2C8 inhibition	-	0.8869	88.69%
CYP inhibitory promiscuity	-	0.9148	91.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5328	53.28%
Eye corrosion	-	0.9683	96.83%
Eye irritation	-	0.7984	79.84%
Skin irritation	-	0.7331	73.31%
Skin corrosion	-	0.8811	88.11%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6540	65.40%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7914	79.14%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6294	62.94%
Acute Oral Toxicity (c)	III	0.5277	52.77%
Estrogen receptor binding	-	0.5284	52.84%
Androgen receptor binding	-	0.6714	67.14%
Thyroid receptor binding	-	0.5607	56.07%
Glucocorticoid receptor binding	+	0.7188	71.88%
Aromatase binding	-	0.6334	63.34%
PPAR gamma	-	0.5327	53.27%
Honey bee toxicity	-	0.9534	95.34%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.5980	59.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.80%	83.82%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.03%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.55%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.57%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.20%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.58%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.31%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12124514
• LOTUS: LTS0108842
• wikiData: Q77371672