2-[5-(Hydroxymethyl)-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-16-yl]propan-2-ol

Details

• Internal ID: 6ce2cccd-ad38-4139-8faf-2e48f9a59e24
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2-[5-(hydroxymethyl)-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-16-yl]propan-2-ol
• InChI: InChI=1S/C19H30O4/c1-12-4-6-13-7-8-14(17(2,3)21)19(13)16(23-19)10-18(11-20)15(22-18)9-5-12/h13-16,20-21H,1,4-11H2,2-3H3
• InChI Key: DNOGTRGEAOSCKT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₄
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.21440943 g/mol
• Topological Polar Surface Area (TPSA): 65.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 4
• 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	+	0.9493	94.93%
Caco-2	+	0.5160	51.60%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5644	56.44%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9142	91.42%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5890	58.90%
BSEP inhibitior	-	0.8832	88.32%
P-glycoprotein inhibitior	-	0.8929	89.29%
P-glycoprotein substrate	-	0.7534	75.34%
CYP3A4 substrate	+	0.5699	56.99%
CYP2C9 substrate	-	0.7817	78.17%
CYP2D6 substrate	-	0.7671	76.71%
CYP3A4 inhibition	-	0.9246	92.46%
CYP2C9 inhibition	-	0.7155	71.55%
CYP2C19 inhibition	-	0.7983	79.83%
CYP2D6 inhibition	-	0.9013	90.13%
CYP1A2 inhibition	-	0.7045	70.45%
CYP2C8 inhibition	-	0.5887	58.87%
CYP inhibitory promiscuity	-	0.8587	85.87%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6265	62.65%
Eye corrosion	-	0.9756	97.56%
Eye irritation	-	0.9051	90.51%
Skin irritation	-	0.7018	70.18%
Skin corrosion	-	0.9346	93.46%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4672	46.72%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5104	51.04%
skin sensitisation	-	0.6679	66.79%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8446	84.46%
Acute Oral Toxicity (c)	III	0.5523	55.23%
Estrogen receptor binding	+	0.7251	72.51%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.7009	70.09%
Glucocorticoid receptor binding	+	0.6992	69.92%
Aromatase binding	+	0.5626	56.26%
PPAR gamma	-	0.5949	59.49%
Honey bee toxicity	-	0.8836	88.36%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8169	81.69%

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	96.94%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.47%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.71%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.98%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.82%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.96%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.35%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	81.01%	95.93%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.79%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162937596
• LOTUS: LTS0140740
• wikiData: Q104985656