(7R)-7-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]oxepan-2-one

Details

• Internal ID: a4c7a5ff-c1ad-4ab3-971f-5763a019cff7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (7R)-7-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]oxepan-2-one
• InChI: InChI=1S/C21H32O4/c1-2-3-4-5-6-7-10-16(22)13-14-19(23)17-15-18(17)20-11-8-9-12-21(24)25-20/h3-4,6-7,13-14,16-20,22-23H,2,5,8-12,15H2,1H3/b4-3-,7-6-,14-13+/t16-,17+,18+,19+,20+/m0/s1
• InChI Key: JAJVSKDHOYANLY-VLMVPVBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₄
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9448	94.48%
Caco-2	-	0.7090	70.90%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7947	79.47%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8336	83.36%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5504	55.04%
P-glycoprotein inhibitior	-	0.6445	64.45%
P-glycoprotein substrate	-	0.7249	72.49%
CYP3A4 substrate	+	0.5764	57.64%
CYP2C9 substrate	-	0.8537	85.37%
CYP2D6 substrate	-	0.8640	86.40%
CYP3A4 inhibition	-	0.8221	82.21%
CYP2C9 inhibition	-	0.8830	88.30%
CYP2C19 inhibition	-	0.7859	78.59%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.8531	85.31%
CYP2C8 inhibition	-	0.7054	70.54%
CYP inhibitory promiscuity	-	0.9067	90.67%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9015	90.15%
Carcinogenicity (trinary)	Non-required	0.6644	66.44%
Eye corrosion	-	0.9732	97.32%
Eye irritation	-	0.9635	96.35%
Skin irritation	-	0.6766	67.66%
Skin corrosion	-	0.9164	91.64%
Ames mutagenesis	-	0.7219	72.19%
Human Ether-a-go-go-Related Gene inhibition	-	0.6279	62.79%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5711	57.11%
skin sensitisation	-	0.7820	78.20%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.6406	64.06%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.9560	95.60%
Acute Oral Toxicity (c)	III	0.6403	64.03%
Estrogen receptor binding	+	0.7950	79.50%
Androgen receptor binding	-	0.7207	72.07%
Thyroid receptor binding	-	0.5615	56.15%
Glucocorticoid receptor binding	+	0.6327	63.27%
Aromatase binding	-	0.5922	59.22%
PPAR gamma	+	0.5633	56.33%
Honey bee toxicity	-	0.8865	88.65%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8787	87.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.26%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.79%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.31%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.21%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.54%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.75%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.60%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.49%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.32%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.78%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101236205
• LOTUS: LTS0226850
• wikiData: Q105123806