Thiarubrine D

Details

• Internal ID: 20a075d2-2757-4237-825a-56dd1f1e610d
• Taxonomy: Organoheterocyclic compounds > Dithiins
• IUPAC Name: 2-[4-(6-prop-1-ynyldithiin-3-yl)buta-1,3-diynyl]oxirane
• InChI: InChI=1S/C13H8OS2/c1-2-5-12-8-9-13(16-15-12)7-4-3-6-11-10-14-11/h8-9,11H,10H2,1H3
• InChI Key: UNABNUQQYPYJEQ-UHFFFAOYSA-N
• Popularity: 4 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): 63.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 126624-07-5
• 2-[4-(6-prop-1-ynyldithiin-3-yl)buta-1,3-diynyl]oxirane
• SCHEMBL9471531
• DTXSID90925637
• 3-(5,6-Epoxy-1,3-hexadiynyl)-6-(1-propynyl)-1,2-dithiin
• Oxirane, (4-(6-(1-propynyl)-1,2-dithiin-3-yl)-1,3-butadiynyl)-
• 2-{4-[6-(prop-1-yn-1-yl)-1,2-dithiin-3-yl]buta-1,3-diyn-1-yl}oxirane

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5246	52.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9334	93.34%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8760	87.60%
P-glycoprotein inhibitior	-	0.9525	95.25%
P-glycoprotein substrate	-	0.8591	85.91%
CYP3A4 substrate	-	0.5568	55.68%
CYP2C9 substrate	-	0.7981	79.81%
CYP2D6 substrate	-	0.8284	82.84%
CYP3A4 inhibition	-	0.7675	76.75%
CYP2C9 inhibition	-	0.5950	59.50%
CYP2C19 inhibition	+	0.5229	52.29%
CYP2D6 inhibition	-	0.8653	86.53%
CYP1A2 inhibition	+	0.6102	61.02%
CYP2C8 inhibition	-	0.8036	80.36%
CYP inhibitory promiscuity	+	0.7884	78.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5652	56.52%
Eye corrosion	-	0.8413	84.13%
Eye irritation	-	0.7869	78.69%
Skin irritation	-	0.5518	55.18%
Skin corrosion	-	0.8063	80.63%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4850	48.50%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.7502	75.02%
skin sensitisation	-	0.5971	59.71%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6582	65.82%
Acute Oral Toxicity (c)	III	0.4454	44.54%
Estrogen receptor binding	+	0.5842	58.42%
Androgen receptor binding	-	0.5711	57.11%
Thyroid receptor binding	+	0.6043	60.43%
Glucocorticoid receptor binding	+	0.7878	78.78%
Aromatase binding	+	0.7723	77.23%
PPAR gamma	+	0.7810	78.10%
Honey bee toxicity	-	0.8397	83.97%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7154	71.54%

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+]	93.96%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.39%	91.11%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	89.38%	80.96%
CHEMBL226	P30542	Adenosine A1 receptor	81.65%	95.93%
CHEMBL4040	P28482	MAP kinase ERK2	81.34%	83.82%

Plants that contains it

• Ambrosia chamissonis

Cross-Links

• PubChem: 72387
• LOTUS: LTS0260573
• wikiData: Q82900033