2-(1,6-Dihydroxy-4-methylhex-4-enyl)-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one

Details

• Internal ID: 805155e3-6f76-401e-8c24-07ea8dea205d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-(1,6-dihydroxy-4-methylhex-4-enyl)-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one
• SMILES (Canonical): CC(=CCCC1=CCCC(OC1=O)(C)C(CCC(=CCO)C)O)C
• SMILES (Isomeric): CC(=CCCC1=CCCC(OC1=O)(C)C(CCC(=CCO)C)O)C
• InChI: InChI=1S/C20H32O4/c1-15(2)7-5-8-17-9-6-13-20(4,24-19(17)23)18(22)11-10-16(3)12-14-21/h7,9,12,18,21-22H,5-6,8,10-11,13-14H2,1-4H3
• InChI Key: NSHPGTBWUZPWGW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9416	94.16%
Caco-2	+	0.7250	72.50%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7896	78.96%
OATP2B1 inhibitior	-	0.8629	86.29%
OATP1B1 inhibitior	+	0.8964	89.64%
OATP1B3 inhibitior	+	0.9237	92.37%
MATE1 inhibitior	-	0.7812	78.12%
OCT2 inhibitior	-	0.5068	50.68%
BSEP inhibitior	+	0.8371	83.71%
P-glycoprotein inhibitior	-	0.6347	63.47%
P-glycoprotein substrate	-	0.7423	74.23%
CYP3A4 substrate	+	0.6012	60.12%
CYP2C9 substrate	-	0.8063	80.63%
CYP2D6 substrate	-	0.8736	87.36%
CYP3A4 inhibition	-	0.6979	69.79%
CYP2C9 inhibition	-	0.7638	76.38%
CYP2C19 inhibition	-	0.8027	80.27%
CYP2D6 inhibition	-	0.9306	93.06%
CYP1A2 inhibition	-	0.8051	80.51%
CYP2C8 inhibition	-	0.8186	81.86%
CYP inhibitory promiscuity	-	0.9518	95.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Non-required	0.6843	68.43%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.8792	87.92%
Skin irritation	-	0.6314	63.14%
Skin corrosion	-	0.9654	96.54%
Ames mutagenesis	-	0.7070	70.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3663	36.63%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.7493	74.93%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6059	60.59%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4624	46.24%
Acute Oral Toxicity (c)	III	0.5980	59.80%
Estrogen receptor binding	+	0.6438	64.38%
Androgen receptor binding	-	0.6985	69.85%
Thyroid receptor binding	+	0.5363	53.63%
Glucocorticoid receptor binding	+	0.7568	75.68%
Aromatase binding	+	0.6447	64.47%
PPAR gamma	+	0.6667	66.67%
Honey bee toxicity	-	0.8805	88.05%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9243	92.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.45%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.36%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.95%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.21%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.71%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	89.22%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.04%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.75%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	82.12%	94.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.17%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.06%	89.00%

Plants that contains it

• Acanthospermum australe

Cross-Links

• PubChem: 162874019
• LOTUS: LTS0228581
• wikiData: Q105185045