Funatrol D

Details

• Internal ID: 39ca2ede-5f13-42d2-a92b-911ae38b3efe
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1R,4aS,8S,8aS)-8-(hydroxymethyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-ol
• InChI: InChI=1S/C15H26O2/c1-10-5-6-12-14(2,3)8-7-13(17)15(12,4)11(10)9-16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13+,15+/m0/s1
• InChI Key: COFRFTFQFZXBFL-RMRHIDDWSA-N
• Popularity: 0 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: 2.60
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.6785	67.85%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5237	52.37%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.9284	92.84%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6385	63.85%
BSEP inhibitior	-	0.8995	89.95%
P-glycoprotein inhibitior	-	0.9404	94.04%
P-glycoprotein substrate	-	0.8716	87.16%
CYP3A4 substrate	+	0.5477	54.77%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.7009	70.09%
CYP2C9 inhibition	-	0.8817	88.17%
CYP2C19 inhibition	-	0.8214	82.14%
CYP2D6 inhibition	-	0.9222	92.22%
CYP1A2 inhibition	-	0.8602	86.02%
CYP2C8 inhibition	-	0.8261	82.61%
CYP inhibitory promiscuity	-	0.7038	70.38%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6881	68.81%
Eye corrosion	-	0.9868	98.68%
Eye irritation	+	0.7517	75.17%
Skin irritation	-	0.6634	66.34%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6456	64.56%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.5726	57.26%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5875	58.75%
Acute Oral Toxicity (c)	III	0.8312	83.12%
Estrogen receptor binding	-	0.5896	58.96%
Androgen receptor binding	-	0.5150	51.50%
Thyroid receptor binding	-	0.6663	66.63%
Glucocorticoid receptor binding	-	0.6296	62.96%
Aromatase binding	-	0.6876	68.76%
PPAR gamma	-	0.8028	80.28%
Honey bee toxicity	-	0.9289	92.89%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9826	98.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.84%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	90.55%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.44%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.55%	97.25%
CHEMBL1977	P11473	Vitamin D receptor	89.12%	99.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.01%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.99%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.10%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.28%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.47%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.08%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72192849
• LOTUS: LTS0041120
• wikiData: Q77624620