3-(5-Hydroxy-3-methylpent-3-enyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol

Details

• Internal ID: ab3d6006-8fac-40c0-bdad-9e0a4aa0187e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-(5-hydroxy-3-methylpent-3-enyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol
• InChI: InChI=1S/C15H26O2/c1-11(9-10-16)5-7-13-12(2)6-8-14(17)15(13,3)4/h9,13-14,16-17H,2,5-8,10H2,1,3-4H3
• InChI Key: CPESJRIILXBEOJ-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: 3.00
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.7339	73.39%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5946	59.46%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6385	63.85%
BSEP inhibitior	-	0.7843	78.43%
P-glycoprotein inhibitior	-	0.9258	92.58%
P-glycoprotein substrate	-	0.8556	85.56%
CYP3A4 substrate	+	0.5345	53.45%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.7582	75.82%
CYP3A4 inhibition	-	0.6777	67.77%
CYP2C9 inhibition	-	0.8682	86.82%
CYP2C19 inhibition	-	0.8496	84.96%
CYP2D6 inhibition	-	0.8995	89.95%
CYP1A2 inhibition	-	0.8402	84.02%
CYP2C8 inhibition	-	0.7885	78.85%
CYP inhibitory promiscuity	-	0.8063	80.63%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.6765	67.65%
Eye corrosion	-	0.9691	96.91%
Eye irritation	-	0.8652	86.52%
Skin irritation	-	0.6845	68.45%
Skin corrosion	-	0.9744	97.44%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6478	64.78%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	+	0.6087	60.87%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6458	64.58%
Acute Oral Toxicity (c)	III	0.8765	87.65%
Estrogen receptor binding	-	0.6504	65.04%
Androgen receptor binding	-	0.6238	62.38%
Thyroid receptor binding	-	0.6511	65.11%
Glucocorticoid receptor binding	+	0.5395	53.95%
Aromatase binding	-	0.5365	53.65%
PPAR gamma	-	0.6065	60.65%
Honey bee toxicity	-	0.8969	89.69%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9620	96.20%

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	95.51%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.86%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.41%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.81%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.41%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.04%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.65%	95.50%
CHEMBL1977	P11473	Vitamin D receptor	82.32%	99.43%
CHEMBL2581	P07339	Cathepsin D	81.32%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.09%	94.45%

Plants that contains it

• Santolina elegans

Cross-Links

• PubChem: 72961029
• LOTUS: LTS0214020
• wikiData: Q104967473