2-Methyl-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-5-ol

Details

• Internal ID: 1bae4936-a5b6-4ee2-9841-520b5aaf5278
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-5-ol
• InChI: InChI=1S/C20H30O3/c1-11(2)14-7-6-12(3)16-15-10-13(4)20(21)9-8-19(5,23-20)18(22-15)17(14)16/h11,14-18,21H,3-4,6-10H2,1-2,5H3
• InChI Key: UIIHNSMHUFJCOO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 3
• 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	+	0.9906	99.06%
Caco-2	+	0.6767	67.67%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6670	66.70%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.8132	81.32%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9536	95.36%
P-glycoprotein inhibitior	-	0.7512	75.12%
P-glycoprotein substrate	-	0.7196	71.96%
CYP3A4 substrate	+	0.6007	60.07%
CYP2C9 substrate	-	0.8099	80.99%
CYP2D6 substrate	-	0.7881	78.81%
CYP3A4 inhibition	-	0.7227	72.27%
CYP2C9 inhibition	-	0.8441	84.41%
CYP2C19 inhibition	-	0.7401	74.01%
CYP2D6 inhibition	-	0.9383	93.83%
CYP1A2 inhibition	-	0.6641	66.41%
CYP2C8 inhibition	-	0.6911	69.11%
CYP inhibitory promiscuity	-	0.8798	87.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5563	55.63%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.8127	81.27%
Skin irritation	+	0.5474	54.74%
Skin corrosion	-	0.9107	91.07%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4253	42.53%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5564	55.64%
skin sensitisation	-	0.6643	66.43%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6244	62.44%
Acute Oral Toxicity (c)	III	0.5972	59.72%
Estrogen receptor binding	+	0.7556	75.56%
Androgen receptor binding	+	0.6153	61.53%
Thyroid receptor binding	+	0.7620	76.20%
Glucocorticoid receptor binding	+	0.8231	82.31%
Aromatase binding	+	0.5718	57.18%
PPAR gamma	+	0.5434	54.34%
Honey bee toxicity	-	0.8745	87.45%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9829	98.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.18%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.52%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.35%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.65%	96.09%
CHEMBL1871	P10275	Androgen Receptor	85.53%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.23%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.22%	97.25%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.02%	92.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.24%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.96%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	80.39%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75215538
• LOTUS: LTS0005207
• wikiData: Q105273392