[(1R,2R,5S,7S)-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undec-8-enyl]methanol

Details

• Internal ID: e59eedf7-12e2-418c-8f77-7d4188238f96
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: [(1R,2R,5S,7S)-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undec-8-enyl]methanol
• InChI: InChI=1S/C15H24O/c1-10-6-7-15-8-12(10)14(2,3)13(15)5-4-11(15)9-16/h6,11-13,16H,4-5,7-9H2,1-3H3/t11-,12-,13-,15-/m0/s1
• InChI Key: SNPNUENVUPIHQQ-ABHRYQDASA-N
• Popularity: 2 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: 3.20
• Atomic LogP (AlogP): 3.39
• 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	+	0.9933	99.33%
Caco-2	+	0.7210	72.10%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.8116	81.16%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9392	93.92%
OATP1B3 inhibitior	+	0.8940	89.40%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8894	88.94%
P-glycoprotein inhibitior	-	0.9603	96.03%
P-glycoprotein substrate	-	0.8504	85.04%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6016	60.16%
CYP2D6 substrate	-	0.7472	74.72%
CYP3A4 inhibition	-	0.8991	89.91%
CYP2C9 inhibition	-	0.5826	58.26%
CYP2C19 inhibition	-	0.7045	70.45%
CYP2D6 inhibition	-	0.8894	88.94%
CYP1A2 inhibition	-	0.7952	79.52%
CYP2C8 inhibition	-	0.8494	84.94%
CYP inhibitory promiscuity	-	0.6655	66.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6434	64.34%
Eye corrosion	-	0.9431	94.31%
Eye irritation	-	0.6382	63.82%
Skin irritation	-	0.6154	61.54%
Skin corrosion	-	0.9571	95.71%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5239	52.39%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5551	55.51%
skin sensitisation	+	0.7059	70.59%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7250	72.50%
Acute Oral Toxicity (c)	III	0.7006	70.06%
Estrogen receptor binding	-	0.7227	72.27%
Androgen receptor binding	-	0.7604	76.04%
Thyroid receptor binding	-	0.6687	66.87%
Glucocorticoid receptor binding	-	0.6957	69.57%
Aromatase binding	-	0.7956	79.56%
PPAR gamma	-	0.8132	81.32%
Honey bee toxicity	-	0.9057	90.57%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9738	97.38%

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	95.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.40%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.53%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.78%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	82.34%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.98%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.80%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.51%	95.89%

Plants that contains it

• Juniperus thurifera

Cross-Links

• PubChem: 162907653
• LOTUS: LTS0226986
• wikiData: Q105256610