[(1R,2R,7S,8R)-3-(hydroxymethyl)-7,9-dimethyl-3-tricyclo[5.4.0.02,8]undec-9-enyl]methanol

Details

• Internal ID: ce946a7c-b0db-4ac5-9e62-f534d3aa348d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1R,2R,7S,8R)-3-(hydroxymethyl)-7,9-dimethyl-3-tricyclo[5.4.0.02,8]undec-9-enyl]methanol
• InChI: InChI=1S/C15H24O2/c1-10-4-5-11-13-12(10)14(11,2)6-3-7-15(13,8-16)9-17/h4,11-13,16-17H,3,5-9H2,1-2H3/t11-,12+,13-,14+/m1/s1
• InChI Key: LJZYYCCZNUEOGH-RQJABVFESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9712	97.12%
Caco-2	+	0.6303	63.03%
Blood Brain Barrier	+	0.7971	79.71%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.7485	74.85%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.8498	84.98%
OATP1B3 inhibitior	+	0.9040	90.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6314	63.14%
BSEP inhibitior	-	0.9379	93.79%
P-glycoprotein inhibitior	-	0.9507	95.07%
P-glycoprotein substrate	-	0.9087	90.87%
CYP3A4 substrate	+	0.5251	52.51%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.8720	87.20%
CYP2C9 inhibition	-	0.6337	63.37%
CYP2C19 inhibition	-	0.6345	63.45%
CYP2D6 inhibition	-	0.8563	85.63%
CYP1A2 inhibition	-	0.7054	70.54%
CYP2C8 inhibition	-	0.7489	74.89%
CYP inhibitory promiscuity	-	0.7123	71.23%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5960	59.60%
Eye corrosion	-	0.9591	95.91%
Eye irritation	-	0.5626	56.26%
Skin irritation	-	0.8214	82.14%
Skin corrosion	-	0.9631	96.31%
Ames mutagenesis	-	0.7760	77.60%
Human Ether-a-go-go-Related Gene inhibition	-	0.4651	46.51%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5349	53.49%
skin sensitisation	-	0.6481	64.81%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8447	84.47%
Acute Oral Toxicity (c)	III	0.6403	64.03%
Estrogen receptor binding	-	0.6019	60.19%
Androgen receptor binding	+	0.6434	64.34%
Thyroid receptor binding	-	0.6325	63.25%
Glucocorticoid receptor binding	-	0.6313	63.13%
Aromatase binding	-	0.7192	71.92%
PPAR gamma	-	0.7134	71.34%
Honey bee toxicity	-	0.9128	91.28%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9808	98.08%

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	94.90%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.66%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.00%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.48%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.11%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.76%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.49%	86.33%
CHEMBL1871	P10275	Androgen Receptor	85.13%	96.43%
CHEMBL2581	P07339	Cathepsin D	83.51%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.41%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.28%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.61%	95.89%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.42%	86.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.79%	92.94%

Plants that contains it

• Santolina viscosa

Cross-Links

• PubChem: 10490010
• LOTUS: LTS0159110
• wikiData: Q105152927