2-[2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl]guanidine

Details

• Internal ID: 33bed8d3-c1af-470a-83fd-d54e9484541b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl]guanidine
• InChI: InChI=1S/C18H33N3O2S/c1-6-18(5,24(22,23)14-13-21-17(19)20)12-8-11-16(4)10-7-9-15(2)3/h6,9,11H,1,7-8,10,12-14H2,2-5H3,(H4,19,20,21)/b16-11+/t18-/m1/s1
• InChI Key: HTMRIMAGHVWENK-QIPHDZALSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₃N₃O₂S
• Molecular Weight: 355.50 g/mol
• Exact Mass: 355.22934848 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9519	95.19%
Caco-2	-	0.6003	60.03%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5098	50.98%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9165	91.65%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7651	76.51%
P-glycoprotein inhibitior	-	0.8018	80.18%
P-glycoprotein substrate	-	0.8035	80.35%
CYP3A4 substrate	+	0.5089	50.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7715	77.15%
CYP3A4 inhibition	-	0.7900	79.00%
CYP2C9 inhibition	-	0.7389	73.89%
CYP2C19 inhibition	-	0.6823	68.23%
CYP2D6 inhibition	-	0.8431	84.31%
CYP1A2 inhibition	-	0.7267	72.67%
CYP2C8 inhibition	-	0.8378	83.78%
CYP inhibitory promiscuity	-	0.9096	90.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.5880	58.80%
Eye corrosion	-	0.9615	96.15%
Eye irritation	-	0.8799	87.99%
Skin irritation	-	0.7333	73.33%
Skin corrosion	-	0.8769	87.69%
Ames mutagenesis	-	0.5578	55.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4767	47.67%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7838	78.38%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7217	72.17%
Acute Oral Toxicity (c)	III	0.5855	58.55%
Estrogen receptor binding	-	0.6841	68.41%
Androgen receptor binding	-	0.5759	57.59%
Thyroid receptor binding	+	0.6446	64.46%
Glucocorticoid receptor binding	+	0.5401	54.01%
Aromatase binding	-	0.4899	48.99%
PPAR gamma	+	0.7294	72.94%
Honey bee toxicity	-	0.6417	64.17%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9786	97.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.39%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.25%	96.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	91.81%	95.69%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	91.00%	97.88%
CHEMBL2581	P07339	Cathepsin D	89.82%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.87%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.99%	83.57%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.02%	89.34%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.74%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.22%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 92040889
• LOTUS: LTS0188484
• wikiData: Q104395478