(2,5,8-Trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl)methanol

Details

• Internal ID: 7a9f69da-7a4c-4804-a311-f863562c8e55
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: (2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl)methanol
• SMILES (Canonical): CC1CCC2(C13CCCC3(C=C2CO)C)C
• SMILES (Isomeric): CC1CCC2(C13CCCC3(C=C2CO)C)C
• InChI: InChI=1S/C15H24O/c1-11-5-8-14(3)12(10-16)9-13(2)6-4-7-15(11,13)14/h9,11,16H,4-8,10H2,1-3H3
• InChI Key: MSGABRNJYJTPOS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	+	0.9151	91.51%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.8452	84.52%
OATP2B1 inhibitior	-	0.8434	84.34%
OATP1B1 inhibitior	+	0.9056	90.56%
OATP1B3 inhibitior	+	0.8951	89.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7082	70.82%
P-glycoprotein inhibitior	-	0.9526	95.26%
P-glycoprotein substrate	-	0.8759	87.59%
CYP3A4 substrate	+	0.5573	55.73%
CYP2C9 substrate	-	0.6015	60.15%
CYP2D6 substrate	-	0.7352	73.52%
CYP3A4 inhibition	-	0.8041	80.41%
CYP2C9 inhibition	-	0.7647	76.47%
CYP2C19 inhibition	-	0.7884	78.84%
CYP2D6 inhibition	-	0.9178	91.78%
CYP1A2 inhibition	-	0.7761	77.61%
CYP2C8 inhibition	-	0.8470	84.70%
CYP inhibitory promiscuity	-	0.6740	67.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5937	59.37%
Eye corrosion	-	0.9346	93.46%
Eye irritation	+	0.6034	60.34%
Skin irritation	-	0.5192	51.92%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5854	58.54%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5149	51.49%
skin sensitisation	+	0.6211	62.11%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7568	75.68%
Acute Oral Toxicity (c)	III	0.8166	81.66%
Estrogen receptor binding	-	0.9016	90.16%
Androgen receptor binding	+	0.6481	64.81%
Thyroid receptor binding	-	0.7844	78.44%
Glucocorticoid receptor binding	-	0.8398	83.98%
Aromatase binding	-	0.7343	73.43%
PPAR gamma	-	0.8270	82.70%
Honey bee toxicity	-	0.9419	94.19%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9761	97.61%

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	96.97%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.96%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.61%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.60%	95.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.64%	94.80%
CHEMBL2581	P07339	Cathepsin D	82.58%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.20%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.94%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.48%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.22%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.05%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.35%	93.99%
CHEMBL226	P30542	Adenosine A1 receptor	80.13%	95.93%

Plants that contains it

• Schistostephium crataegifolium

Cross-Links

• PubChem: 162950707
• LOTUS: LTS0095946
• wikiData: Q105171143