(6R)-6-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one

Details

• Internal ID: 9439147c-57cc-496a-88b3-449f0b155719
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (6R)-6-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
• InChI: InChI=1S/C15H24O2/c1-10(2)5-8-14(16)12(4)13-7-6-11(3)9-15(13)17/h5,9,12-14,16H,6-8H2,1-4H3/t12-,13+,14+/m0/s1
• InChI Key: HYETZUGKRWIYSQ-BFHYXJOUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.7836	78.36%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7275	72.75%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9331	93.31%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8950	89.50%
P-glycoprotein inhibitior	-	0.9600	96.00%
P-glycoprotein substrate	-	0.8056	80.56%
CYP3A4 substrate	-	0.5399	53.99%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.8566	85.66%
CYP3A4 inhibition	-	0.8516	85.16%
CYP2C9 inhibition	-	0.9030	90.30%
CYP2C19 inhibition	-	0.8735	87.35%
CYP2D6 inhibition	-	0.8820	88.20%
CYP1A2 inhibition	-	0.8093	80.93%
CYP2C8 inhibition	-	0.9697	96.97%
CYP inhibitory promiscuity	-	0.8187	81.87%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.7044	70.44%
Eye corrosion	-	0.9543	95.43%
Eye irritation	-	0.8827	88.27%
Skin irritation	+	0.7126	71.26%
Skin corrosion	-	0.9290	92.90%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5627	56.27%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.8409	84.09%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.8298	82.98%
Acute Oral Toxicity (c)	III	0.7905	79.05%
Estrogen receptor binding	-	0.8912	89.12%
Androgen receptor binding	+	0.6352	63.52%
Thyroid receptor binding	-	0.7280	72.80%
Glucocorticoid receptor binding	-	0.5124	51.24%
Aromatase binding	-	0.9166	91.66%
PPAR gamma	-	0.5158	51.58%
Honey bee toxicity	-	0.9381	93.81%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9192	91.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.20%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.76%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.29%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.32%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.02%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.73%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.44%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.03%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.74%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.90%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.17%	93.40%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.58%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.43%	91.24%

Plants that contains it

• Hilliardiella hirsuta

Cross-Links

• PubChem: 163032717
• LOTUS: LTS0057460
• wikiData: Q105035277