Di-2-propenyl heptasulfide

Details

• Internal ID: a33801ef-f1dc-4848-b779-03eb0c349712
• Taxonomy: Organosulfur compounds > Allyl sulfur compounds
• IUPAC Name: 3-(prop-2-enylheptasulfanyl)prop-1-ene
• SMILES (Canonical): C=CCSSSSSSSCC=C
• SMILES (Isomeric): C=CCSSSSSSSCC=C
• InChI: InChI=1S/C6H10S7/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4H,1-2,5-6H2
• InChI Key: GSEBMLLGHBSQFW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀S₇
• Molecular Weight: 306.60 g/mol
• Exact Mass: 305.88274853 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 5.98
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

• diallyl heptasulfide
• Allyl heptasulfide
• SCHEMBL389755
• bis(prop-2-en-1-yl)heptasulfane
• CHEBI:169612
• DTXSID201019987
• 3-(prop-2-enylheptasulanyl)prop-1-ene
• 4,5,6,7,8,9,10-Heptathia-1,12-tridecadiene
• 139693-24-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9677	96.77%
Caco-2	-	0.7402	74.02%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.3740	37.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9284	92.84%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9397	93.97%
P-glycoprotein inhibitior	-	0.9312	93.12%
P-glycoprotein substrate	-	0.9868	98.68%
CYP3A4 substrate	-	0.7189	71.89%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.7683	76.83%
CYP3A4 inhibition	-	0.9473	94.73%
CYP2C9 inhibition	-	0.7066	70.66%
CYP2C19 inhibition	-	0.6955	69.55%
CYP2D6 inhibition	-	0.9013	90.13%
CYP1A2 inhibition	-	0.6544	65.44%
CYP2C8 inhibition	-	0.9506	95.06%
CYP inhibitory promiscuity	-	0.5543	55.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7467	74.67%
Carcinogenicity (trinary)	Non-required	0.4282	42.82%
Eye corrosion	+	0.9345	93.45%
Eye irritation	+	0.8712	87.12%
Skin irritation	+	0.7522	75.22%
Skin corrosion	+	0.6059	60.59%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7635	76.35%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.5081	50.81%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.7251	72.51%
Acute Oral Toxicity (c)	II	0.7153	71.53%
Estrogen receptor binding	-	0.7085	70.85%
Androgen receptor binding	-	0.8794	87.94%
Thyroid receptor binding	+	0.5958	59.58%
Glucocorticoid receptor binding	+	0.5507	55.07%
Aromatase binding	-	0.6804	68.04%
PPAR gamma	+	0.6818	68.18%
Honey bee toxicity	-	0.5000	50.00%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9423	94.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	91.38%	83.82%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.63%	83.57%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 53854515
• LOTUS: LTS0267309
• wikiData: Q104391429