(E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene

Details

• Internal ID: 597e8c74-ed45-49b9-bc27-e375ac2d8793
• Taxonomy: Organosulfur compounds > Sulfonyls > Sulfones
• IUPAC Name: (E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene
• SMILES (Canonical): C=CCSSCC=CS(=O)(=O)CC=C
• SMILES (Isomeric): C=CCSSC/C=C/S(=O)(=O)CC=C
• InChI: InChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,9H,1-2,6-8H2/b9-5+
• InChI Key: UFGMMYQIOIJRNR-WEVVVXLNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₂S₃
• Molecular Weight: 250.40 g/mol
• Exact Mass: 250.01559321 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9188	91.88%
Caco-2	-	0.5659	56.59%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.3752	37.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8872	88.72%
P-glycoprotein inhibitior	-	0.9681	96.81%
P-glycoprotein substrate	-	0.9608	96.08%
CYP3A4 substrate	-	0.5969	59.69%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8449	84.49%
CYP3A4 inhibition	-	0.9437	94.37%
CYP2C9 inhibition	-	0.7203	72.03%
CYP2C19 inhibition	-	0.6555	65.55%
CYP2D6 inhibition	-	0.8835	88.35%
CYP1A2 inhibition	-	0.7544	75.44%
CYP2C8 inhibition	-	0.9145	91.45%
CYP inhibitory promiscuity	-	0.7571	75.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6675	66.75%
Carcinogenicity (trinary)	Non-required	0.6620	66.20%
Eye corrosion	+	0.6994	69.94%
Eye irritation	+	0.5734	57.34%
Skin irritation	-	0.5677	56.77%
Skin corrosion	+	0.7161	71.61%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4325	43.25%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5805	58.05%
skin sensitisation	-	0.5601	56.01%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.8278	82.78%
Acute Oral Toxicity (c)	III	0.4921	49.21%
Estrogen receptor binding	-	0.5551	55.51%
Androgen receptor binding	+	0.5617	56.17%
Thyroid receptor binding	-	0.5140	51.40%
Glucocorticoid receptor binding	-	0.5734	57.34%
Aromatase binding	-	0.5652	56.52%
PPAR gamma	+	0.6904	69.04%
Honey bee toxicity	+	0.6431	64.31%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9485	94.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	85.15%	89.63%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.92%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.55%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.62%	89.34%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.06%	83.57%

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: 5322033
• NPASS: NPC91972