trans-Ascaridolglycol

Details

• Internal ID: f4fb652d-bba2-40fc-a9ac-10d2f4990648
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1R,4S)-1-methyl-4-propan-2-ylcyclohex-2-ene-1,4-diol
• SMILES (Canonical): CC(C)C1(CCC(C=C1)(C)O)O
• SMILES (Isomeric): CC(C)[C@]1(CC[C@@](C=C1)(C)O)O
• InChI: InChI=1S/C10H18O2/c1-8(2)10(12)6-4-9(3,11)5-7-10/h4,6,8,11-12H,5,7H2,1-3H3/t9-,10-/m0/s1
• InChI Key: WHOYVNZMAORLBI-UWVGGRQHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• SCHEMBL12687885
• WHOYVNZMAORLBI-UWVGGRQHSA-N
• DTXSID401181009
• 21473-37-0
• rel-(1R,4S)-1-Methyl-4-(1-methylethyl)-2-cyclohexene-1,4-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.7304	73.04%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5967	59.67%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9605	96.05%
OATP1B3 inhibitior	+	0.9632	96.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8790	87.90%
P-glycoprotein inhibitior	-	0.9776	97.76%
P-glycoprotein substrate	-	0.9627	96.27%
CYP3A4 substrate	-	0.6346	63.46%
CYP2C9 substrate	-	0.7759	77.59%
CYP2D6 substrate	-	0.7764	77.64%
CYP3A4 inhibition	-	0.8313	83.13%
CYP2C9 inhibition	-	0.8921	89.21%
CYP2C19 inhibition	-	0.8890	88.90%
CYP2D6 inhibition	-	0.9318	93.18%
CYP1A2 inhibition	-	0.7976	79.76%
CYP2C8 inhibition	-	0.9882	98.82%
CYP inhibitory promiscuity	-	0.9293	92.93%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7728	77.28%
Carcinogenicity (trinary)	Non-required	0.6480	64.80%
Eye corrosion	-	0.8148	81.48%
Eye irritation	+	0.9410	94.10%
Skin irritation	+	0.6685	66.85%
Skin corrosion	-	0.8664	86.64%
Ames mutagenesis	-	0.7870	78.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7062	70.62%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6265	62.65%
skin sensitisation	+	0.9011	90.11%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5280	52.80%
Acute Oral Toxicity (c)	III	0.9045	90.45%
Estrogen receptor binding	-	0.9362	93.62%
Androgen receptor binding	-	0.7270	72.70%
Thyroid receptor binding	-	0.6775	67.75%
Glucocorticoid receptor binding	-	0.7069	70.69%
Aromatase binding	-	0.8615	86.15%
PPAR gamma	-	0.9014	90.14%
Honey bee toxicity	-	0.9426	94.26%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.3924	39.24%

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	91.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.37%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.66%	96.77%
CHEMBL2581	P07339	Cathepsin D	84.35%	98.95%
CHEMBL4208	P20618	Proteasome component C5	82.89%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.99%	85.14%
CHEMBL4072	P07858	Cathepsin B	81.88%	93.67%

Plants that contains it

• Dysphania ambrosioides
• Ferula jaeschkeana

Cross-Links

• PubChem: 6429171
• LOTUS: LTS0263986
• wikiData: Q105305693