6-[2-(8-Hydroxydeca-1,4,6-trienyl)-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one

Details

• Internal ID: 64bb9485-e126-4ca9-9818-5950c11e0756
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 6-[2-(8-hydroxydeca-1,4,6-trienyl)-6-oxabicyclo[3.1.0]hexan-3-yl]oxan-2-one
• SMILES (Canonical): CCC(C=CC=CCC=CC1C(CC2C1O2)C3CCCC(=O)O3)O
• SMILES (Isomeric): CCC(C=CC=CCC=CC1C(CC2C1O2)C3CCCC(=O)O3)O
• InChI: InChI=1S/C20H28O4/c1-2-14(21)9-6-4-3-5-7-10-15-16(13-18-20(15)24-18)17-11-8-12-19(22)23-17/h3-4,6-7,9-10,14-18,20-21H,2,5,8,11-13H2,1H3
• InChI Key: YFHYWHWBWQBXAP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	+	0.5987	59.87%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6479	64.79%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8381	83.81%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6164	61.64%
P-glycoprotein inhibitior	-	0.7133	71.33%
P-glycoprotein substrate	-	0.7271	72.71%
CYP3A4 substrate	+	0.5755	57.55%
CYP2C9 substrate	-	0.8628	86.28%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.7610	76.10%
CYP2C9 inhibition	-	0.8925	89.25%
CYP2C19 inhibition	-	0.8462	84.62%
CYP2D6 inhibition	-	0.9324	93.24%
CYP1A2 inhibition	-	0.8685	86.85%
CYP2C8 inhibition	-	0.7526	75.26%
CYP inhibitory promiscuity	-	0.8947	89.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5975	59.75%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.9295	92.95%
Skin irritation	-	0.6987	69.87%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7220	72.20%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7949	79.49%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7991	79.91%
Acute Oral Toxicity (c)	III	0.6386	63.86%
Estrogen receptor binding	+	0.5803	58.03%
Androgen receptor binding	-	0.6856	68.56%
Thyroid receptor binding	-	0.5466	54.66%
Glucocorticoid receptor binding	-	0.5185	51.85%
Aromatase binding	-	0.6145	61.45%
PPAR gamma	-	0.5254	52.54%
Honey bee toxicity	-	0.8490	84.90%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8687	86.87%

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	95.67%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.51%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.11%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.59%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.78%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.73%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.63%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.99%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.43%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.96%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.54%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.19%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72985985
• LOTUS: LTS0048757
• wikiData: Q105347596