(E,2S)-5-methyl-2-prop-1-en-2-ylhex-3-ene-1,5-diol

Details

• Internal ID: 2d599c7c-9f71-4a55-ab68-77c5232caf3e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E,2S)-5-methyl-2-prop-1-en-2-ylhex-3-ene-1,5-diol
• InChI: InChI=1S/C10H18O2/c1-8(2)9(7-11)5-6-10(3,4)12/h5-6,9,11-12H,1,7H2,2-4H3/b6-5+/t9-/m1/s1
• InChI Key: LERJQWBUGFVPPU-VUHVRTRXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	+	0.5678	56.78%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4542	45.42%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9346	93.46%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9145	91.45%
P-glycoprotein inhibitior	-	0.9712	97.12%
P-glycoprotein substrate	-	0.9388	93.88%
CYP3A4 substrate	-	0.6093	60.93%
CYP2C9 substrate	-	0.6153	61.53%
CYP2D6 substrate	-	0.8177	81.77%
CYP3A4 inhibition	-	0.7356	73.56%
CYP2C9 inhibition	-	0.8399	83.99%
CYP2C19 inhibition	-	0.7057	70.57%
CYP2D6 inhibition	-	0.9192	91.92%
CYP1A2 inhibition	-	0.8283	82.83%
CYP2C8 inhibition	-	0.9435	94.35%
CYP inhibitory promiscuity	-	0.6361	63.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.5183	51.83%
Carcinogenicity (trinary)	Non-required	0.6880	68.80%
Eye corrosion	+	0.5208	52.08%
Eye irritation	+	0.8678	86.78%
Skin irritation	+	0.7453	74.53%
Skin corrosion	-	0.6510	65.10%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5246	52.46%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5213	52.13%
skin sensitisation	+	0.6228	62.28%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.6571	65.71%
Nephrotoxicity	+	0.5541	55.41%
Acute Oral Toxicity (c)	III	0.7150	71.50%
Estrogen receptor binding	-	0.8215	82.15%
Androgen receptor binding	-	0.9406	94.06%
Thyroid receptor binding	-	0.8006	80.06%
Glucocorticoid receptor binding	-	0.8448	84.48%
Aromatase binding	-	0.8749	87.49%
PPAR gamma	-	0.8511	85.11%
Honey bee toxicity	-	0.8274	82.74%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.3679	36.79%

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	94.14%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.99%	97.25%
CHEMBL1977	P11473	Vitamin D receptor	85.05%	99.43%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.03%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.35%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.62%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.47%	89.34%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 162928838
• LOTUS: LTS0103356
• wikiData: Q105150750