Myrrhlalkyldiol

Details

• Internal ID: 853b6f90-9888-4642-bd92-2176ae7e52e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)heptane-2,3-diol
• InChI: InChI=1S/C15H26O2/c1-11-5-8-13(9-6-11)12(2)7-10-14(16)15(3,4)17/h5,8,12,14,16-17H,6-7,9-10H2,1-4H3
• InChI Key: JBTWEBDTSZPNTF-UHFFFAOYSA-N
• Popularity: 2 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: 2.30
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• RefChem:160490
• CHEBI:227672

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.6386	63.86%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5916	59.16%
OATP2B1 inhibitior	-	0.8497	84.97%
OATP1B1 inhibitior	+	0.9510	95.10%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7676	76.76%
P-glycoprotein inhibitior	-	0.9671	96.71%
P-glycoprotein substrate	-	0.8362	83.62%
CYP3A4 substrate	-	0.6018	60.18%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.7859	78.59%
CYP3A4 inhibition	-	0.7861	78.61%
CYP2C9 inhibition	-	0.7500	75.00%
CYP2C19 inhibition	-	0.7259	72.59%
CYP2D6 inhibition	-	0.9126	91.26%
CYP1A2 inhibition	-	0.7752	77.52%
CYP2C8 inhibition	-	0.9683	96.83%
CYP inhibitory promiscuity	-	0.8061	80.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6695	66.95%
Eye corrosion	-	0.9524	95.24%
Eye irritation	-	0.8853	88.53%
Skin irritation	-	0.5625	56.25%
Skin corrosion	-	0.9746	97.46%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3958	39.58%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	+	0.8225	82.25%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.6668	66.68%
Acute Oral Toxicity (c)	III	0.7980	79.80%
Estrogen receptor binding	-	0.8579	85.79%
Androgen receptor binding	-	0.7358	73.58%
Thyroid receptor binding	+	0.5554	55.54%
Glucocorticoid receptor binding	+	0.6806	68.06%
Aromatase binding	-	0.7352	73.52%
PPAR gamma	-	0.7453	74.53%
Honey bee toxicity	-	0.9397	93.97%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9352	93.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.06%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.06%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	91.52%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.19%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.63%	93.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.71%	97.21%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.59%	97.23%
CHEMBL2885	P07451	Carbonic anhydrase III	83.53%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.05%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.28%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72708569
• LOTUS: LTS0252656
• wikiData: Q104169374