1-[2-[(2R)-but-3-en-2-yl]-5-methylphenyl]-2-methylpropan-2-ol

Details

• Internal ID: fc0f3155-3054-4805-9e7b-a49cce991918
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-[2-[(2R)-but-3-en-2-yl]-5-methylphenyl]-2-methylpropan-2-ol
• SMILES (Canonical): CC1=CC(=C(C=C1)C(C)C=C)CC(C)(C)O
• SMILES (Isomeric): CC1=CC(=C(C=C1)[C@H](C)C=C)CC(C)(C)O
• InChI: InChI=1S/C15H22O/c1-6-12(3)14-8-7-11(2)9-13(14)10-15(4,5)16/h6-9,12,16H,1,10H2,2-5H3/t12-/m1/s1
• InChI Key: GQUGDHVDNITJEZ-GFCCVEGCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 1
• 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	+	0.9928	99.28%
Caco-2	+	0.8605	86.05%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5528	55.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9316	93.16%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8233	82.33%
P-glycoprotein inhibitior	-	0.9613	96.13%
P-glycoprotein substrate	-	0.9279	92.79%
CYP3A4 substrate	-	0.6149	61.49%
CYP2C9 substrate	-	0.5862	58.62%
CYP2D6 substrate	-	0.6954	69.54%
CYP3A4 inhibition	-	0.6489	64.89%
CYP2C9 inhibition	-	0.7656	76.56%
CYP2C19 inhibition	-	0.5497	54.97%
CYP2D6 inhibition	-	0.8766	87.66%
CYP1A2 inhibition	-	0.5497	54.97%
CYP2C8 inhibition	-	0.8841	88.41%
CYP inhibitory promiscuity	-	0.6397	63.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5539	55.39%
Carcinogenicity (trinary)	Non-required	0.6690	66.90%
Eye corrosion	-	0.8351	83.51%
Eye irritation	+	0.8118	81.18%
Skin irritation	+	0.6700	67.00%
Skin corrosion	-	0.8042	80.42%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5141	51.41%
Micronuclear	-	0.9741	97.41%
Hepatotoxicity	+	0.6516	65.16%
skin sensitisation	+	0.9506	95.06%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.8060	80.60%
Nephrotoxicity	-	0.8114	81.14%
Acute Oral Toxicity (c)	III	0.8929	89.29%
Estrogen receptor binding	-	0.8755	87.55%
Androgen receptor binding	-	0.8245	82.45%
Thyroid receptor binding	-	0.6298	62.98%
Glucocorticoid receptor binding	-	0.7952	79.52%
Aromatase binding	-	0.8171	81.71%
PPAR gamma	-	0.7359	73.59%
Honey bee toxicity	-	0.8805	88.05%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9629	96.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.19%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.13%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.16%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.44%	97.25%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.89%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.08%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.98%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.33%	90.93%
CHEMBL4581	P52732	Kinesin-like protein 1	83.08%	93.18%
CHEMBL4208	P20618	Proteasome component C5	81.49%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.00%	86.33%
CHEMBL1977	P11473	Vitamin D receptor	80.74%	99.43%

Plants that contains it

• Commiphora myrrha

Cross-Links

• PubChem: 162998634
• LOTUS: LTS0147255
• wikiData: Q105015579