Anemarchalconyn

Details

• Internal ID: b4d9d482-4afd-4074-b0e5-f378958f1333
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids
• IUPAC Name: 1,3-bis(4-hydroxyphenyl)prop-2-yn-1-one
• SMILES (Canonical): C1=CC(=CC=C1C#CC(=O)C2=CC=C(C=C2)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C#CC(=O)C2=CC=C(C=C2)O)O
• InChI: InChI=1S/C15H10O3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-2,4-9,16-17H
• InChI Key: PYTBOJXUAJEHLW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₃
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.062994177 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.33
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• SCHEMBL775177
• CHEMBL1078554

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.6009	60.09%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9087	90.87%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.8956	89.56%
OATP1B3 inhibitior	+	0.8045	80.45%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7940	79.40%
P-glycoprotein inhibitior	-	0.9210	92.10%
P-glycoprotein substrate	-	0.9647	96.47%
CYP3A4 substrate	-	0.6764	67.64%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.7539	75.39%
CYP3A4 inhibition	-	0.6712	67.12%
CYP2C9 inhibition	-	0.6150	61.50%
CYP2C19 inhibition	+	0.5872	58.72%
CYP2D6 inhibition	-	0.9609	96.09%
CYP1A2 inhibition	+	0.5616	56.16%
CYP2C8 inhibition	+	0.6216	62.16%
CYP inhibitory promiscuity	+	0.5098	50.98%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5699	56.99%
Carcinogenicity (trinary)	Non-required	0.5418	54.18%
Eye corrosion	-	0.9350	93.50%
Eye irritation	+	0.9720	97.20%
Skin irritation	+	0.6749	67.49%
Skin corrosion	-	0.9708	97.08%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8577	85.77%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6200	62.00%
skin sensitisation	+	0.6740	67.40%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5834	58.34%
Acute Oral Toxicity (c)	III	0.5196	51.96%
Estrogen receptor binding	+	0.7971	79.71%
Androgen receptor binding	+	0.8348	83.48%
Thyroid receptor binding	-	0.5513	55.13%
Glucocorticoid receptor binding	+	0.6928	69.28%
Aromatase binding	+	0.8302	83.02%
PPAR gamma	+	0.6663	66.63%
Honey bee toxicity	-	0.9301	93.01%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9612	96.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4208	P20618	Proteasome component C5	87.81%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.50%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.20%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	82.79%	98.35%
CHEMBL3194	P02766	Transthyretin	82.59%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.36%	86.33%
CHEMBL2535	P11166	Glucose transporter	82.31%	98.75%

Plants that contains it

• Anemarrhena asphodeloides

Cross-Links

• PubChem: 44557158
• NPASS: NPC268388
• ChEMBL: CHEMBL1078554
• LOTUS: LTS0100580
• wikiData: Q105216773