(3S,6Z)-3-methyl-6-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]hex-1-en-3-ol

Details

• Internal ID: 8fb525c4-6342-4ea9-b390-765b0679f8a5
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (3S,6Z)-3-methyl-6-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]hex-1-en-3-ol
• InChI: InChI=1S/C15H24O2/c1-5-15(4,16)8-6-7-13-10-14(17-11-13)9-12(2)3/h5,7,9,14,16H,1,6,8,10-11H2,2-4H3/b13-7-/t14-,15+/m0/s1
• InChI Key: YKZPUSGDQAOOKT-VBUBNCOFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.6716	67.16%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4441	44.41%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8498	84.98%
P-glycoprotein inhibitior	-	0.9421	94.21%
P-glycoprotein substrate	-	0.8095	80.95%
CYP3A4 substrate	+	0.5310	53.10%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.7591	75.91%
CYP3A4 inhibition	-	0.7321	73.21%
CYP2C9 inhibition	-	0.7429	74.29%
CYP2C19 inhibition	-	0.7476	74.76%
CYP2D6 inhibition	-	0.9121	91.21%
CYP1A2 inhibition	-	0.7364	73.64%
CYP2C8 inhibition	-	0.7378	73.78%
CYP inhibitory promiscuity	-	0.8063	80.63%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7828	78.28%
Carcinogenicity (trinary)	Non-required	0.5989	59.89%
Eye corrosion	-	0.9177	91.77%
Eye irritation	+	0.5921	59.21%
Skin irritation	-	0.6339	63.39%
Skin corrosion	-	0.9449	94.49%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.6419	64.19%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6615	66.15%
Acute Oral Toxicity (c)	III	0.8575	85.75%
Estrogen receptor binding	-	0.8608	86.08%
Androgen receptor binding	-	0.7549	75.49%
Thyroid receptor binding	-	0.6658	66.58%
Glucocorticoid receptor binding	+	0.5454	54.54%
Aromatase binding	-	0.6881	68.81%
PPAR gamma	+	0.5181	51.81%
Honey bee toxicity	-	0.7502	75.02%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8856	88.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	91.47%	90.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.19%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.01%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.96%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.87%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	86.71%	94.73%
CHEMBL1977	P11473	Vitamin D receptor	85.16%	99.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.45%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.76%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.38%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.37%	97.09%

Plants that contains it

• Dalbergia parviflora

Cross-Links

• PubChem: 163195573
• LOTUS: LTS0049521
• wikiData: Q105349984