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

Details

• Internal ID: b4de07c1-a640-417d-af31-c18525ff2699
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one
• InChI: InChI=1S/C15H24O3/c1-10(2)13(16)7-8-15(4,18)12-6-5-11(3)9-14(12)17/h9,12-13,16,18H,1,5-8H2,2-4H3/t12-,13-,15-/m1/s1
• InChI Key: BAZXJCXQRPPOEK-UMVBOHGHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.6462	64.62%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7681	76.81%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8802	88.02%
P-glycoprotein inhibitior	-	0.9645	96.45%
P-glycoprotein substrate	-	0.7670	76.70%
CYP3A4 substrate	+	0.5644	56.44%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8734	87.34%
CYP3A4 inhibition	-	0.6466	64.66%
CYP2C9 inhibition	-	0.8021	80.21%
CYP2C19 inhibition	-	0.7460	74.60%
CYP2D6 inhibition	-	0.9285	92.85%
CYP1A2 inhibition	-	0.8951	89.51%
CYP2C8 inhibition	-	0.8898	88.98%
CYP inhibitory promiscuity	-	0.9075	90.75%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.5720	57.20%
Eye corrosion	-	0.9848	98.48%
Eye irritation	+	0.5972	59.72%
Skin irritation	+	0.5373	53.73%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5813	58.13%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5132	51.32%
skin sensitisation	+	0.5341	53.41%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5888	58.88%
Acute Oral Toxicity (c)	III	0.4785	47.85%
Estrogen receptor binding	-	0.7993	79.93%
Androgen receptor binding	-	0.5818	58.18%
Thyroid receptor binding	+	0.5426	54.26%
Glucocorticoid receptor binding	+	0.6228	62.28%
Aromatase binding	-	0.6786	67.86%
PPAR gamma	-	0.5471	54.71%
Honey bee toxicity	-	0.8660	86.60%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9868	98.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.42%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.11%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.59%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.54%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.67%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.85%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.13%	96.47%
CHEMBL1871	P10275	Androgen Receptor	85.52%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.40%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.02%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.78%	89.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.32%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162910036
• LOTUS: LTS0098679
• wikiData: Q104922577