Citrantifidiol

Details

• Internal ID: 9a09092d-39b9-409d-8682-2379b150453d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: (1R,2R,3S,4R)-1,2,3-trimethyl-4-(4-methylpent-3-enyl)cyclohexane-1,3-diol
• InChI: InChI=1S/C15H28O2/c1-11(2)7-6-8-13-9-10-14(4,16)12(3)15(13,5)17/h7,12-13,16-17H,6,8-10H2,1-5H3/t12-,13-,14-,15-/m1/s1
• InChI Key: FNTWVIBKYQRXAE-KBUPBQIOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₂
• Molecular Weight: 240.38 g/mol
• Exact Mass: 240.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• (1R,2R,3S,4R)-1,2,3-trimethyl-4-(4-methylpent-3-enyl)cyclohexane-1,3-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.8296	82.96%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5568	55.68%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.8809	88.09%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8346	83.46%
P-glycoprotein inhibitior	-	0.9459	94.59%
P-glycoprotein substrate	-	0.8911	89.11%
CYP3A4 substrate	+	0.5323	53.23%
CYP2C9 substrate	-	0.5790	57.90%
CYP2D6 substrate	-	0.7630	76.30%
CYP3A4 inhibition	-	0.7785	77.85%
CYP2C9 inhibition	-	0.7630	76.30%
CYP2C19 inhibition	-	0.6952	69.52%
CYP2D6 inhibition	-	0.9215	92.15%
CYP1A2 inhibition	-	0.8421	84.21%
CYP2C8 inhibition	-	0.8962	89.62%
CYP inhibitory promiscuity	-	0.7160	71.60%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Non-required	0.6308	63.08%
Eye corrosion	-	0.9704	97.04%
Eye irritation	-	0.8976	89.76%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5468	54.68%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5309	53.09%
skin sensitisation	+	0.6678	66.78%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6112	61.12%
Acute Oral Toxicity (c)	III	0.4938	49.38%
Estrogen receptor binding	+	0.5269	52.69%
Androgen receptor binding	-	0.8016	80.16%
Thyroid receptor binding	+	0.5788	57.88%
Glucocorticoid receptor binding	-	0.6603	66.03%
Aromatase binding	-	0.5325	53.25%
PPAR gamma	-	0.5142	51.42%
Honey bee toxicity	-	0.9116	91.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9504	95.04%

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	93.74%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.20%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.76%	96.09%
CHEMBL233	P35372	Mu opioid receptor	89.29%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.81%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.96%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.82%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	82.95%	94.75%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.80%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.51%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24887431
• LOTUS: LTS0255133
• wikiData: Q77385237