(2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one

Details

• Internal ID: b09f4c4c-4a06-4bce-bf07-34c5037fb16a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2R)-2-[(1R,2R)-2-[(1R,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]-3,6-dihydro-2H-oxepin-7-one
• InChI: InChI=1S/C21H30O4/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/h3-4,6-9,13-14,16-20,22-23H,2,5,10-12,15H2,1H3/b4-3-,7-6-,14-13+/t16-,17+,18+,19+,20+/m0/s1
• InChI Key: VGWYTSHGJVDTMZ-VLMVPVBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₄
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.21440943 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.46
• 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	+	0.9542	95.42%
Caco-2	-	0.7424	74.24%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7779	77.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8462	84.62%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6044	60.44%
P-glycoprotein inhibitior	-	0.6093	60.93%
P-glycoprotein substrate	-	0.6856	68.56%
CYP3A4 substrate	+	0.5812	58.12%
CYP2C9 substrate	-	0.8537	85.37%
CYP2D6 substrate	-	0.8640	86.40%
CYP3A4 inhibition	-	0.8717	87.17%
CYP2C9 inhibition	-	0.8504	85.04%
CYP2C19 inhibition	-	0.7655	76.55%
CYP2D6 inhibition	-	0.9439	94.39%
CYP1A2 inhibition	-	0.9024	90.24%
CYP2C8 inhibition	-	0.7395	73.95%
CYP inhibitory promiscuity	-	0.9066	90.66%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8622	86.22%
Carcinogenicity (trinary)	Non-required	0.6331	63.31%
Eye corrosion	-	0.9683	96.83%
Eye irritation	-	0.9755	97.55%
Skin irritation	-	0.6605	66.05%
Skin corrosion	-	0.8839	88.39%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5856	58.56%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7484	74.84%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6257	62.57%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8477	84.77%
Acute Oral Toxicity (c)	III	0.6474	64.74%
Estrogen receptor binding	+	0.7667	76.67%
Androgen receptor binding	-	0.6832	68.32%
Thyroid receptor binding	-	0.5902	59.02%
Glucocorticoid receptor binding	+	0.6434	64.34%
Aromatase binding	-	0.5873	58.73%
PPAR gamma	+	0.5271	52.71%
Honey bee toxicity	-	0.8561	85.61%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9141	91.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.24%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.06%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.23%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.32%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.42%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.20%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.72%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.52%	96.61%
CHEMBL2581	P07339	Cathepsin D	84.32%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.16%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.40%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.15%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101236207
• LOTUS: LTS0187021
• wikiData: Q105286163