6-Methyl-7-methylidene-3-propan-2-yltricyclo[4.4.0.02,8]decane-9,10-diol

Details

• Internal ID: 8a48ae57-dcb4-487a-9cdf-90dc586bf33a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-methyl-7-methylidene-3-propan-2-yltricyclo[4.4.0.02,8]decane-9,10-diol
• InChI: InChI=1S/C15H24O2/c1-7(2)9-5-6-15(4)8(3)10-11(9)12(15)14(17)13(10)16/h7,9-14,16-17H,3,5-6H2,1-2,4H3
• InChI Key: WESKDXUXCFNPHE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.21
• 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	+	0.9889	98.89%
Caco-2	-	0.7417	74.17%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4729	47.29%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9358	93.58%
OATP1B3 inhibitior	+	0.9107	91.07%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9550	95.50%
P-glycoprotein inhibitior	-	0.9406	94.06%
P-glycoprotein substrate	-	0.8591	85.91%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7127	71.27%
CYP3A4 inhibition	-	0.8462	84.62%
CYP2C9 inhibition	-	0.7148	71.48%
CYP2C19 inhibition	-	0.6036	60.36%
CYP2D6 inhibition	-	0.8680	86.80%
CYP1A2 inhibition	-	0.6218	62.18%
CYP2C8 inhibition	-	0.9191	91.91%
CYP inhibitory promiscuity	-	0.5278	52.78%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5667	56.67%
Eye corrosion	-	0.9862	98.62%
Eye irritation	+	0.6159	61.59%
Skin irritation	+	0.5057	50.57%
Skin corrosion	-	0.8818	88.18%
Ames mutagenesis	-	0.8153	81.53%
Human Ether-a-go-go-Related Gene inhibition	-	0.6725	67.25%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5716	57.16%
skin sensitisation	+	0.5503	55.03%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7291	72.91%
Estrogen receptor binding	-	0.6472	64.72%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5778	57.78%
Glucocorticoid receptor binding	-	0.5832	58.32%
Aromatase binding	-	0.7822	78.22%
PPAR gamma	-	0.7720	77.20%
Honey bee toxicity	-	0.8419	84.19%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9865	98.65%

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	95.49%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.28%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.34%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	91.05%	83.82%
CHEMBL4072	P07858	Cathepsin B	89.30%	93.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.60%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.80%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.77%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.82%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	84.69%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.64%	97.25%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.45%	85.30%
CHEMBL1871	P10275	Androgen Receptor	83.28%	96.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.91%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	82.73%	95.38%
CHEMBL1937	Q92769	Histone deacetylase 2	82.04%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.78%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14059524
• LOTUS: LTS0207026
• wikiData: Q105303465