(1R,3R,5R,8R,10R,13R,14R)-5,10,14,17,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-14-ol

Details

• Internal ID: a2558626-28c6-4115-82f1-d665deca28cc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,3R,5R,8R,10R,13R,14R)-5,10,14,17,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-14-ol
• InChI: InChI=1S/C20H34O3/c1-17(2)13-6-9-18(3,21)14(17)7-10-19(4)15(22-19)8-11-20(5)16(12-13)23-20/h13-16,21H,6-12H2,1-5H3/t13-,14-,15-,16-,18-,19-,20-/m1/s1
• InChI Key: QAKDMKNAZDPAHI-WLRKVJHYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 45.30 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.07
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.7076	70.76%
Blood Brain Barrier	+	0.6816	68.16%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5654	56.54%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9536	95.36%
OATP1B3 inhibitior	+	0.9317	93.17%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7061	70.61%
P-glycoprotein inhibitior	-	0.8332	83.32%
P-glycoprotein substrate	-	0.8634	86.34%
CYP3A4 substrate	+	0.5864	58.64%
CYP2C9 substrate	+	0.5973	59.73%
CYP2D6 substrate	-	0.7677	76.77%
CYP3A4 inhibition	-	0.8713	87.13%
CYP2C9 inhibition	-	0.6988	69.88%
CYP2C19 inhibition	-	0.7685	76.85%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	-	0.7124	71.24%
CYP2C8 inhibition	-	0.8799	87.99%
CYP inhibitory promiscuity	-	0.9783	97.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6680	66.80%
Eye corrosion	-	0.9543	95.43%
Eye irritation	-	0.8201	82.01%
Skin irritation	-	0.5640	56.40%
Skin corrosion	-	0.9026	90.26%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5551	55.51%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	-	0.5510	55.10%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5961	59.61%
Acute Oral Toxicity (c)	III	0.7314	73.14%
Estrogen receptor binding	+	0.7461	74.61%
Androgen receptor binding	-	0.5870	58.70%
Thyroid receptor binding	+	0.6967	69.67%
Glucocorticoid receptor binding	+	0.6456	64.56%
Aromatase binding	+	0.6185	61.85%
PPAR gamma	-	0.5068	50.68%
Honey bee toxicity	-	0.8582	85.82%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.7147	71.47%

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	92.69%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.44%	96.09%
CHEMBL240	Q12809	HERG	92.30%	89.76%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.23%	82.69%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.79%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.23%	97.09%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	85.97%	88.81%
CHEMBL221	P23219	Cyclooxygenase-1	84.16%	90.17%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.62%	95.36%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.23%	97.14%
CHEMBL259	P32245	Melanocortin receptor 4	80.99%	95.38%
CHEMBL238	Q01959	Dopamine transporter	80.94%	95.88%

Plants that contains it

• Jackiella javanica

Cross-Links

• PubChem: 163105623
• LOTUS: LTS0061342
• wikiData: Q105217482