Thiotropocin

Details

• Internal ID: 1fa3ac6d-c873-43ef-9a61-16510bf391ef
• Taxonomy: Hydrocarbon derivatives > Tropones
• IUPAC Name: 8-sulfanylcyclohepta[c]oxathiole-3,4-dione
• InChI: InChI=1S/C8H4O3S2/c9-4-2-1-3-5(12)7-6(4)8(10)11-13-7/h1-3,12H
• InChI Key: RWJXTYSZCDAMCD-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₄O₃S₂
• Molecular Weight: 212.20 g/mol
• Exact Mass: 211.96018633 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 89550-93-6
• 8-sulfanylcyclohepta[c]oxathiole-3,4-dione
• CB-104
• BRN 4415507
• Cyclohept(c)(1,2)oxathiol-3(8H)-one, 4-hydroxy-8-thioxo-
• 4-Hydroxy-8-thioxocyclohept(c)-1,2-oxathiol-3(8H)-one
• 4-Hydroxy-8-thioxocyclohepta[c][1,2]oxathiol-3(8H)-one
• starbld0006428
• SCHEMBL455699
• CHEBI:29694
• DTXSID401008865
• AKOS040749644
• Q27110228
• 4-hydroxy-8-thioxo-cyclohepta[c][1,2]oxathiol-3(8H)-one
• 8-SULFANYLCYCLOHEPTA[C][1,2]OXATHIOLE-3,4-DIONE
• 4-hydroxy-8-sulfanylidenecyclohepta[c][1,2]oxathiol-3(8H)-one
• 4-hydroxy-8-sulfanylidene-3H,8H-cyclohepta[c][1,2]oxathiol-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	-	0.5430	54.30%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4529	45.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9649	96.49%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9456	94.56%
P-glycoprotein inhibitior	-	0.9611	96.11%
P-glycoprotein substrate	-	0.9424	94.24%
CYP3A4 substrate	-	0.6533	65.33%
CYP2C9 substrate	-	0.8217	82.17%
CYP2D6 substrate	-	0.8512	85.12%
CYP3A4 inhibition	+	0.5553	55.53%
CYP2C9 inhibition	-	0.5871	58.71%
CYP2C19 inhibition	+	0.5054	50.54%
CYP2D6 inhibition	-	0.8370	83.70%
CYP1A2 inhibition	+	0.6180	61.80%
CYP2C8 inhibition	-	0.9151	91.51%
CYP inhibitory promiscuity	-	0.7722	77.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7435	74.35%
Carcinogenicity (trinary)	Non-required	0.5309	53.09%
Eye corrosion	-	0.9138	91.38%
Eye irritation	+	0.9330	93.30%
Skin irritation	-	0.6301	63.01%
Skin corrosion	-	0.8967	89.67%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8147	81.47%
Micronuclear	+	0.7474	74.74%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7444	74.44%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7059	70.59%
Acute Oral Toxicity (c)	III	0.5520	55.20%
Estrogen receptor binding	-	0.7232	72.32%
Androgen receptor binding	-	0.5055	50.55%
Thyroid receptor binding	-	0.5745	57.45%
Glucocorticoid receptor binding	+	0.6827	68.27%
Aromatase binding	-	0.6168	61.68%
PPAR gamma	-	0.4843	48.43%
Honey bee toxicity	-	0.8620	86.20%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9633	96.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.13%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.69%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	85.11%	92.51%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.52%	99.23%
CHEMBL1907	P15144	Aminopeptidase N	80.99%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 55977
• LOTUS: LTS0153968
• wikiData: Q104197005