2-Fenchanol

Details

• Internal ID: 9f4bf948-fbb6-4b18-83be-02a2c5ee70ab
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (2R,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
• SMILES (Canonical): CC1(C2CCC(C2)(C1O)C)C
• SMILES (Isomeric): CC1([C@@H]2CCC(C2)([C@H]1O)C)C
• InChI: InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10?/m1/s1
• InChI Key: IAIHUHQCLTYTSF-HHCGNCNQSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O
• Molecular Weight: 154.25 g/mol
• Exact Mass: 154.135765193 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 2-Fenchanol
• IAIHUHQCLTYTSF-HHCGNCNQSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.7563	75.63%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5181	51.81%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.9622	96.22%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9308	93.08%
P-glycoprotein inhibitior	-	0.9762	97.62%
P-glycoprotein substrate	-	0.9539	95.39%
CYP3A4 substrate	-	0.5182	51.82%
CYP2C9 substrate	-	0.7698	76.98%
CYP2D6 substrate	-	0.7363	73.63%
CYP3A4 inhibition	-	0.8439	84.39%
CYP2C9 inhibition	-	0.7222	72.22%
CYP2C19 inhibition	-	0.8837	88.37%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.6861	68.61%
CYP2C8 inhibition	-	0.9511	95.11%
CYP inhibitory promiscuity	-	0.9025	90.25%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6248	62.48%
Eye corrosion	-	0.8002	80.02%
Eye irritation	+	0.9718	97.18%
Skin irritation	+	0.7797	77.97%
Skin corrosion	-	0.7823	78.23%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7481	74.81%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6540	65.40%
skin sensitisation	+	0.7272	72.72%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4656	46.56%
Acute Oral Toxicity (c)	III	0.7810	78.10%
Estrogen receptor binding	-	0.8424	84.24%
Androgen receptor binding	-	0.8348	83.48%
Thyroid receptor binding	-	0.7954	79.54%
Glucocorticoid receptor binding	-	0.8166	81.66%
Aromatase binding	-	0.8768	87.68%
PPAR gamma	-	0.8196	81.96%
Honey bee toxicity	-	0.8673	86.73%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9433	94.33%

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	94.64%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.33%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.88%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.04%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.21%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.69%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.66%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.06%	92.94%
CHEMBL259	P32245	Melanocortin receptor 4	84.56%	95.38%
CHEMBL1871	P10275	Androgen Receptor	84.29%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.46%	100.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.31%	95.69%
CHEMBL237	P41145	Kappa opioid receptor	80.54%	98.10%
CHEMBL1937	Q92769	Histone deacetylase 2	80.40%	94.75%

Plants that contains it

• Croton tiglium
• Curcuma kwangsiensis
• Curcuma phaeocaulis
• Curcuma wenyujin
• Curcuma zedoaria
• Elettaria cardamomum
• Foeniculum vulgare
• Myristica fragrans

Cross-Links

• PubChem: 91746490
• NPASS: NPC144561