1-(2,3-Dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-4-methylpentane-2,3,4-triol

Details

• Internal ID: ad695578-90a6-4eaf-af82-d92cfca10ceb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-4-methylpentane-2,3,4-triol
• SMILES (Canonical): CC1(C2CC3C1(C3C2)C)CC(C(C(C)(C)O)O)O
• SMILES (Isomeric): CC1(C2CC3C1(C3C2)C)CC(C(C(C)(C)O)O)O
• InChI: InChI=1S/C15H26O3/c1-13(2,18)12(17)11(16)7-14(3)8-5-9-10(6-8)15(9,14)4/h8-12,16-18H,5-7H2,1-4H3
• InChI Key: FSIJVKIIIQJXQX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9593	95.93%
Caco-2	-	0.5696	56.96%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5077	50.77%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9392	93.92%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8414	84.14%
P-glycoprotein inhibitior	-	0.9405	94.05%
P-glycoprotein substrate	-	0.7769	77.69%
CYP3A4 substrate	+	0.5266	52.66%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.7443	74.43%
CYP3A4 inhibition	-	0.7959	79.59%
CYP2C9 inhibition	-	0.7034	70.34%
CYP2C19 inhibition	-	0.6634	66.34%
CYP2D6 inhibition	-	0.9282	92.82%
CYP1A2 inhibition	-	0.8065	80.65%
CYP2C8 inhibition	-	0.8887	88.87%
CYP inhibitory promiscuity	-	0.8261	82.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6601	66.01%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.8762	87.62%
Skin irritation	-	0.6362	63.62%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7007	70.07%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5074	50.74%
skin sensitisation	-	0.6194	61.94%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7580	75.80%
Acute Oral Toxicity (c)	III	0.5562	55.62%
Estrogen receptor binding	+	0.6922	69.22%
Androgen receptor binding	+	0.5206	52.06%
Thyroid receptor binding	+	0.5379	53.79%
Glucocorticoid receptor binding	+	0.6237	62.37%
Aromatase binding	-	0.5131	51.31%
PPAR gamma	-	0.6903	69.03%
Honey bee toxicity	-	0.7013	70.13%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9665	96.65%

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	99.21%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.19%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.65%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.99%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	89.70%	97.64%
CHEMBL2996	Q05655	Protein kinase C delta	88.19%	97.79%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.90%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.71%	91.11%
CHEMBL233	P35372	Mu opioid receptor	84.75%	97.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.15%	92.86%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.86%	98.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.16%	95.58%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.18%	82.69%

Plants that contains it

• Atalantia buxifolia
• Duguetia glabriuscula

Cross-Links

• PubChem: 162920316
• LOTUS: LTS0216947
• wikiData: Q105000651