2-[8-(Hydroxymethyl)-4,12-dimethylcyclotetradeca-3,7,11-trien-1-yl]-6-methylhept-5-en-2-ol

Details

• Internal ID: 4dae189e-37f7-4fe4-b04c-8c5216035481
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 2-[8-(hydroxymethyl)-4,12-dimethylcyclotetradeca-3,7,11-trien-1-yl]-6-methylhept-5-en-2-ol
• InChI: InChI=1S/C25H42O2/c1-20(2)9-8-18-25(5,27)24-16-14-21(3)10-6-12-23(19-26)13-7-11-22(4)15-17-24/h9-10,13,15,24,26-27H,6-8,11-12,14,16-19H2,1-5H3
• InChI Key: VUURSWUKVPJIET-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₂O₂
• Molecular Weight: 374.60 g/mol
• Exact Mass: 374.318480578 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 6.66
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.7067	70.67%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4585	45.85%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7343	73.43%
BSEP inhibitior	+	0.8591	85.91%
P-glycoprotein inhibitior	-	0.4798	47.98%
P-glycoprotein substrate	-	0.7491	74.91%
CYP3A4 substrate	+	0.5648	56.48%
CYP2C9 substrate	-	0.7836	78.36%
CYP2D6 substrate	-	0.7868	78.68%
CYP3A4 inhibition	-	0.6747	67.47%
CYP2C9 inhibition	-	0.7884	78.84%
CYP2C19 inhibition	-	0.8214	82.14%
CYP2D6 inhibition	-	0.9060	90.60%
CYP1A2 inhibition	-	0.7669	76.69%
CYP2C8 inhibition	-	0.5694	56.94%
CYP inhibitory promiscuity	-	0.7079	70.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7928	79.28%
Carcinogenicity (trinary)	Non-required	0.6680	66.80%
Eye corrosion	-	0.9336	93.36%
Eye irritation	-	0.8400	84.00%
Skin irritation	-	0.6707	67.07%
Skin corrosion	-	0.9777	97.77%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7419	74.19%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.7348	73.48%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.6528	65.28%
Acute Oral Toxicity (c)	III	0.8013	80.13%
Estrogen receptor binding	+	0.7494	74.94%
Androgen receptor binding	-	0.7424	74.24%
Thyroid receptor binding	+	0.7088	70.88%
Glucocorticoid receptor binding	+	0.5584	55.84%
Aromatase binding	+	0.6294	62.94%
PPAR gamma	+	0.8046	80.46%
Honey bee toxicity	-	0.8515	85.15%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8207	82.07%

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	98.35%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.82%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.48%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.01%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.94%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.36%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.06%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.96%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.09%	93.56%
CHEMBL1977	P11473	Vitamin D receptor	81.04%	99.43%
CHEMBL226	P30542	Adenosine A1 receptor	80.67%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76215248
• LOTUS: LTS0006801
• wikiData: Q105297446