6-(5-Hydroxy-6-methylhept-6-en-2-yl)-3-methylcyclohex-2-en-1-ol

Details

• Internal ID: 8d9d26fe-4462-4f37-b8a0-35607ef6afb9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-(5-hydroxy-6-methylhept-6-en-2-yl)-3-methylcyclohex-2-en-1-ol
• SMILES (Canonical): CC1=CC(C(CC1)C(C)CCC(C(=C)C)O)O
• SMILES (Isomeric): CC1=CC(C(CC1)C(C)CCC(C(=C)C)O)O
• InChI: InChI=1S/C15H26O2/c1-10(2)14(16)8-6-12(4)13-7-5-11(3)9-15(13)17/h9,12-17H,1,5-8H2,2-4H3
• InChI Key: CDNZQVUVVDBNTE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 2
• 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	+	0.9922	99.22%
Caco-2	+	0.7585	75.85%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6131	61.31%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9382	93.82%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9077	90.77%
P-glycoprotein inhibitior	-	0.9304	93.04%
P-glycoprotein substrate	-	0.7561	75.61%
CYP3A4 substrate	-	0.5161	51.61%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.7021	70.21%
CYP3A4 inhibition	-	0.5403	54.03%
CYP2C9 inhibition	-	0.8956	89.56%
CYP2C19 inhibition	-	0.7815	78.15%
CYP2D6 inhibition	-	0.8770	87.70%
CYP1A2 inhibition	-	0.7862	78.62%
CYP2C8 inhibition	-	0.9587	95.87%
CYP inhibitory promiscuity	-	0.7501	75.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.6794	67.94%
Eye corrosion	-	0.9415	94.15%
Eye irritation	-	0.6292	62.92%
Skin irritation	-	0.5450	54.50%
Skin corrosion	-	0.9424	94.24%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4861	48.61%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.7206	72.06%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.4863	48.63%
Acute Oral Toxicity (c)	III	0.8247	82.47%
Estrogen receptor binding	-	0.7433	74.33%
Androgen receptor binding	-	0.7238	72.38%
Thyroid receptor binding	+	0.6201	62.01%
Glucocorticoid receptor binding	+	0.6678	66.78%
Aromatase binding	-	0.7529	75.29%
PPAR gamma	-	0.6591	65.91%
Honey bee toxicity	-	0.8875	88.75%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9791	97.91%

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	95.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.81%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.86%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.21%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.90%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.81%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.17%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.14%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.18%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.53%	93.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.77%	97.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.55%	95.89%

Plants that contains it

• Achillea odorata

Cross-Links

• PubChem: 14707131
• LOTUS: LTS0167173
• wikiData: Q104954670