[7-Hydroxy-6-methyl-2-(4-methyl-5-oxocyclohex-3-en-1-yl)hept-5-en-2-yl] acetate

Details

• Internal ID: ce7c45e5-bc06-4f87-97d3-a1a8e39eee26
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [7-hydroxy-6-methyl-2-(4-methyl-5-oxocyclohex-3-en-1-yl)hept-5-en-2-yl] acetate
• InChI: InChI=1S/C17H26O4/c1-12(11-18)6-5-9-17(4,21-14(3)19)15-8-7-13(2)16(20)10-15/h6-7,15,18H,5,8-11H2,1-4H3
• InChI Key: QOGFSVSGKSRSIN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9679	96.79%
Caco-2	+	0.7033	70.33%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9131	91.31%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8975	89.75%
OATP1B3 inhibitior	+	0.8879	88.79%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.5521	55.21%
BSEP inhibitior	+	0.5569	55.69%
P-glycoprotein inhibitior	-	0.8191	81.91%
P-glycoprotein substrate	-	0.7860	78.60%
CYP3A4 substrate	+	0.5770	57.70%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.9071	90.71%
CYP3A4 inhibition	-	0.6177	61.77%
CYP2C9 inhibition	-	0.8164	81.64%
CYP2C19 inhibition	-	0.8569	85.69%
CYP2D6 inhibition	-	0.8253	82.53%
CYP1A2 inhibition	-	0.6943	69.43%
CYP2C8 inhibition	-	0.7361	73.61%
CYP inhibitory promiscuity	-	0.9051	90.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8350	83.50%
Carcinogenicity (trinary)	Non-required	0.6604	66.04%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8280	82.80%
Skin irritation	-	0.5485	54.85%
Skin corrosion	-	0.9893	98.93%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3721	37.21%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7613	76.13%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5675	56.75%
Acute Oral Toxicity (c)	III	0.7628	76.28%
Estrogen receptor binding	-	0.6697	66.97%
Androgen receptor binding	-	0.6318	63.18%
Thyroid receptor binding	-	0.4944	49.44%
Glucocorticoid receptor binding	-	0.5340	53.40%
Aromatase binding	-	0.6064	60.64%
PPAR gamma	+	0.5484	54.84%
Honey bee toxicity	-	0.8216	82.16%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9871	98.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.70%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.84%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.31%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.50%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.17%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.04%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.67%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.21%	94.73%

Plants that contains it

• Aspilia floribunda

Cross-Links

• PubChem: 163015937
• LOTUS: LTS0077647
• wikiData: Q105224882