[(1S,8S,9S)-10,10-dimethyl-2-methylidene-6-tricyclo[6.3.0.01,9]undecanyl]methanol

Details

• Internal ID: 301157b2-7efa-49bc-8dde-ed6d89f3edd9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,8S,9S)-10,10-dimethyl-2-methylidene-6-tricyclo[6.3.0.01,9]undecanyl]methanol
• InChI: InChI=1S/C15H24O/c1-10-5-4-6-11(8-16)7-12-13-14(2,3)9-15(10,12)13/h11-13,16H,1,4-9H2,2-3H3/t11?,12-,13-,15-/m0/s1
• InChI Key: NYSFRGDHQBQCLO-SQWANPQRSA-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: 3.40
• 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	+	0.9852	98.52%
Caco-2	+	0.7178	71.78%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.7715	77.15%
OATP2B1 inhibitior	-	0.8440	84.40%
OATP1B1 inhibitior	+	0.8614	86.14%
OATP1B3 inhibitior	+	0.9314	93.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8965	89.65%
P-glycoprotein inhibitior	-	0.9303	93.03%
P-glycoprotein substrate	-	0.8503	85.03%
CYP3A4 substrate	+	0.5266	52.66%
CYP2C9 substrate	-	0.6015	60.15%
CYP2D6 substrate	-	0.7352	73.52%
CYP3A4 inhibition	-	0.7801	78.01%
CYP2C9 inhibition	-	0.5915	59.15%
CYP2C19 inhibition	-	0.6560	65.60%
CYP2D6 inhibition	-	0.8923	89.23%
CYP1A2 inhibition	-	0.7096	70.96%
CYP2C8 inhibition	-	0.6845	68.45%
CYP inhibitory promiscuity	-	0.7157	71.57%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5500	55.00%
Eye corrosion	-	0.9128	91.28%
Eye irritation	+	0.6165	61.65%
Skin irritation	-	0.6943	69.43%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5752	57.52%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5255	52.55%
skin sensitisation	+	0.6603	66.03%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4545	45.45%
Acute Oral Toxicity (c)	III	0.7231	72.31%
Estrogen receptor binding	-	0.7468	74.68%
Androgen receptor binding	+	0.5293	52.93%
Thyroid receptor binding	-	0.5163	51.63%
Glucocorticoid receptor binding	+	0.6405	64.05%
Aromatase binding	-	0.5479	54.79%
PPAR gamma	-	0.7928	79.28%
Honey bee toxicity	-	0.9173	91.73%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9764	97.64%

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	95.65%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.72%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.50%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.49%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	90.01%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.62%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.46%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.01%	92.62%
CHEMBL237	P41145	Kappa opioid receptor	85.69%	98.10%
CHEMBL2581	P07339	Cathepsin D	82.70%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	81.59%	97.79%

Plants that contains it

• Euphorbia micractina

Cross-Links

• PubChem: 101701129
• LOTUS: LTS0096949
• wikiData: Q105187653