3-(6-Hex-5-en-1,3-diynyldithiin-3-yl)prop-2-yn-1-ol

Details

• Internal ID: a1e34804-47c8-4ec2-9358-8d0ea771da7e
• Taxonomy: Organoheterocyclic compounds > Dithiins
• IUPAC Name: 3-(6-hex-5-en-1,3-diynyldithiin-3-yl)prop-2-yn-1-ol
• InChI: InChI=1S/C13H8OS2/c1-2-3-4-5-7-12-9-10-13(16-15-12)8-6-11-14/h2,9-10,14H,1,11H2
• InChI Key: XSKTUQQPJKSVTR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₈OS₂
• Molecular Weight: 244.30 g/mol
• Exact Mass: 244.00165722 g/mol
• Topological Polar Surface Area (TPSA): 70.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9678	96.78%
Caco-2	-	0.6646	66.46%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4665	46.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8864	88.64%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9071	90.71%
P-glycoprotein inhibitior	-	0.9585	95.85%
P-glycoprotein substrate	-	0.9573	95.73%
CYP3A4 substrate	-	0.6481	64.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8168	81.68%
CYP3A4 inhibition	+	0.5087	50.87%
CYP2C9 inhibition	-	0.6355	63.55%
CYP2C19 inhibition	-	0.5649	56.49%
CYP2D6 inhibition	-	0.8505	85.05%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.7611	76.11%
CYP inhibitory promiscuity	+	0.5969	59.69%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6915	69.15%
Carcinogenicity (trinary)	Non-required	0.6856	68.56%
Eye corrosion	-	0.7887	78.87%
Eye irritation	-	0.5686	56.86%
Skin irritation	-	0.5344	53.44%
Skin corrosion	-	0.6137	61.37%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7467	74.67%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	+	0.4756	47.56%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6126	61.26%
Acute Oral Toxicity (c)	II	0.4964	49.64%
Estrogen receptor binding	+	0.7195	71.95%
Androgen receptor binding	-	0.6771	67.71%
Thyroid receptor binding	+	0.6676	66.76%
Glucocorticoid receptor binding	+	0.8009	80.09%
Aromatase binding	+	0.8427	84.27%
PPAR gamma	+	0.8416	84.16%
Honey bee toxicity	-	0.9001	90.01%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7922	79.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.70%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.30%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	83.20%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.66%	89.34%

Plants that contains it

• Ambrosia chamissonis

Cross-Links

• PubChem: 14777883
• LOTUS: LTS0217757
• wikiData: Q105341065