5-(2,3-Dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-3-en-2-ol

Details

• Internal ID: 1df5c4d1-076e-4b28-98e5-904f588d3f75
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-3-en-2-ol
• SMILES (Canonical): CC1(C2CC3C1(C3C2)C)CC=CC(C)(C)O
• SMILES (Isomeric): CC1(C2CC3C1(C3C2)C)CC=CC(C)(C)O
• InChI: InChI=1S/C15H24O/c1-13(2,16)6-5-7-14(3)10-8-11-12(9-10)15(11,14)4/h5-6,10-12,16H,7-9H2,1-4H3
• InChI Key: OHRVTGGRAFBYNX-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: 3.40
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.7829	78.29%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4526	45.26%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9217	92.17%
OATP1B3 inhibitior	+	0.9047	90.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7567	75.67%
P-glycoprotein inhibitior	-	0.9616	96.16%
P-glycoprotein substrate	-	0.8489	84.89%
CYP3A4 substrate	+	0.5239	52.39%
CYP2C9 substrate	-	0.5701	57.01%
CYP2D6 substrate	-	0.7805	78.05%
CYP3A4 inhibition	-	0.8240	82.40%
CYP2C9 inhibition	-	0.6564	65.64%
CYP2C19 inhibition	-	0.5469	54.69%
CYP2D6 inhibition	-	0.9349	93.49%
CYP1A2 inhibition	-	0.7446	74.46%
CYP2C8 inhibition	-	0.8600	86.00%
CYP inhibitory promiscuity	+	0.5948	59.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6433	64.33%
Eye corrosion	-	0.9457	94.57%
Eye irritation	-	0.7263	72.63%
Skin irritation	-	0.5290	52.90%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6781	67.81%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5051	50.51%
skin sensitisation	+	0.6944	69.44%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6155	61.55%
Acute Oral Toxicity (c)	III	0.6673	66.73%
Estrogen receptor binding	-	0.5237	52.37%
Androgen receptor binding	-	0.5668	56.68%
Thyroid receptor binding	-	0.5193	51.93%
Glucocorticoid receptor binding	-	0.6310	63.10%
Aromatase binding	-	0.7859	78.59%
PPAR gamma	-	0.6521	65.21%
Honey bee toxicity	-	0.8126	81.26%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9962	99.62%

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	98.91%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.94%	91.11%
CHEMBL206	P03372	Estrogen receptor alpha	87.19%	97.64%
CHEMBL233	P35372	Mu opioid receptor	86.76%	97.93%
CHEMBL2996	Q05655	Protein kinase C delta	86.22%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.43%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.35%	89.34%
CHEMBL1937	Q92769	Histone deacetylase 2	84.42%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.51%	97.09%

Plants that contains it

• Atalantia buxifolia

Cross-Links

• PubChem: 54150948
• LOTUS: LTS0244673
• wikiData: Q105192237