6-But-3-en-2-yl-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol

Details

• Internal ID: 274adc2c-e64a-4a7d-99fa-4df53282dc44
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-but-3-en-2-yl-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol
• InChI: InChI=1S/C15H26O2/c1-6-11(3)14-12(9-15(4,5)17)7-10(2)8-13(14)16/h6,8,11-14,16-17H,1,7,9H2,2-5H3
• InChI Key: ALYKQEBAOLQDEG-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: 2.40
• Atomic LogP (AlogP): 2.91
• 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	+	0.9867	98.67%
Caco-2	+	0.5271	52.71%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4988	49.88%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9059	90.59%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8966	89.66%
P-glycoprotein inhibitior	-	0.9661	96.61%
P-glycoprotein substrate	-	0.7456	74.56%
CYP3A4 substrate	-	0.5392	53.92%
CYP2C9 substrate	-	0.6069	60.69%
CYP2D6 substrate	-	0.7450	74.50%
CYP3A4 inhibition	-	0.6173	61.73%
CYP2C9 inhibition	-	0.8338	83.38%
CYP2C19 inhibition	-	0.5746	57.46%
CYP2D6 inhibition	-	0.9119	91.19%
CYP1A2 inhibition	-	0.8729	87.29%
CYP2C8 inhibition	-	0.9049	90.49%
CYP inhibitory promiscuity	-	0.5967	59.67%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6965	69.65%
Carcinogenicity (trinary)	Non-required	0.6118	61.18%
Eye corrosion	-	0.9323	93.23%
Eye irritation	-	0.6709	67.09%
Skin irritation	-	0.5368	53.68%
Skin corrosion	-	0.8364	83.64%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6087	60.87%
Micronuclear	-	0.8641	86.41%
Hepatotoxicity	+	0.5088	50.88%
skin sensitisation	+	0.9071	90.71%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6095	60.95%
Acute Oral Toxicity (c)	III	0.8416	84.16%
Estrogen receptor binding	-	0.8754	87.54%
Androgen receptor binding	-	0.6661	66.61%
Thyroid receptor binding	-	0.6224	62.24%
Glucocorticoid receptor binding	-	0.6628	66.28%
Aromatase binding	-	0.7710	77.10%
PPAR gamma	-	0.8310	83.10%
Honey bee toxicity	-	0.8283	82.83%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8889	88.89%

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	96.35%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	92.44%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.29%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.16%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	86.73%	94.73%
CHEMBL1977	P11473	Vitamin D receptor	86.21%	99.43%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.34%	90.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.22%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.42%	96.61%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.10%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.60%	96.47%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.02%	97.23%

Plants that contains it

• Commiphora myrrha

Cross-Links

• PubChem: 73123170
• LOTUS: LTS0179112
• wikiData: Q104914434