(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate

Details

• Internal ID: 4108fa1a-a455-44c5-8837-ca6e80c17462
• Taxonomy: Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid diesters
• IUPAC Name: prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate
• SMILES (Canonical): C=CCOS(=O)(=O)OCC=CSCC=C
• SMILES (Isomeric): C=CCOS(=O)(=O)OC/C=C/SCC=C
• InChI: InChI=1S/C9H14O4S2/c1-3-6-12-15(10,11)13-7-5-9-14-8-4-2/h3-5,9H,1-2,6-8H2/b9-5+
• InChI Key: LRKSHTQJEZSHGG-WEVVVXLNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₄S₂
• Molecular Weight: 250.30 g/mol
• Exact Mass: 250.03335127 g/mol
• Topological Polar Surface Area (TPSA): 86.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• CHEBI:174286
• prop-2-enyl [(E)-3-prop-2-enylsulanylprop-2-enyl] sulate
• Sulfuric acid 2-propenyl[(E)-3-(2-propenylthio)-2-propenyl] ester
• prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8147	81.47%
Caco-2	-	0.5855	58.55%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4676	46.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9498	94.98%
P-glycoprotein inhibitior	-	0.9428	94.28%
P-glycoprotein substrate	-	0.9615	96.15%
CYP3A4 substrate	-	0.5790	57.90%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.7773	77.73%
CYP3A4 inhibition	-	0.9502	95.02%
CYP2C9 inhibition	-	0.7918	79.18%
CYP2C19 inhibition	-	0.7555	75.55%
CYP2D6 inhibition	-	0.9014	90.14%
CYP1A2 inhibition	-	0.8150	81.50%
CYP2C8 inhibition	-	0.8439	84.39%
CYP inhibitory promiscuity	-	0.8676	86.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7107	71.07%
Carcinogenicity (trinary)	Non-required	0.6107	61.07%
Eye corrosion	+	0.8572	85.72%
Eye irritation	+	0.9300	93.00%
Skin irritation	+	0.5335	53.35%
Skin corrosion	+	0.7714	77.14%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7738	77.38%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.6233	62.33%
skin sensitisation	+	0.8018	80.18%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.8335	83.35%
Acute Oral Toxicity (c)	III	0.6833	68.33%
Estrogen receptor binding	-	0.6721	67.21%
Androgen receptor binding	-	0.8271	82.71%
Thyroid receptor binding	+	0.5554	55.54%
Glucocorticoid receptor binding	-	0.5105	51.05%
Aromatase binding	+	0.5236	52.36%
PPAR gamma	+	0.6139	61.39%
Honey bee toxicity	-	0.4681	46.81%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9797	97.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.39%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.05%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	81.19%	83.82%

Plants that contains it

• Allium sativum
• Aniba megaphylla
• Berberis integerrima
• Calocedrus decurrens
• Digitalis sceptrum
• Herbertus sakuraii
• Nauclea latifolia
• Orthopappus angustifolius
• Scurrula parasitica

Cross-Links

• PubChem: 10977885
• NPASS: NPC255027
• LOTUS: LTS0142449
• wikiData: Q76416371