(1S,3R,5R,8R,10R,13R,16S)-1,5,10,14,14-pentamethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-16-ol

Details

• Internal ID: def0bbd8-fb8c-457f-9f45-42c9ae3660ab
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1S,3R,5R,8R,10R,13R,16S)-1,5,10,14,14-pentamethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-16-ol
• InChI: InChI=1S/C19H32O3/c1-16(2)10-13(20)17(3)11-15-19(5,22-15)9-7-14-18(4,21-14)8-6-12(16)17/h12-15,20H,6-11H2,1-5H3/t12-,13+,14-,15-,17+,18-,19-/m1/s1
• InChI Key: FDPXBXBYAOHAOB-ZFVBVUAESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₃
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.23514488 g/mol
• Topological Polar Surface Area (TPSA): 45.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.68
• 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	+	0.9889	98.89%
Caco-2	+	0.6583	65.83%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5121	51.21%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9594	95.94%
OATP1B3 inhibitior	+	0.9211	92.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7422	74.22%
P-glycoprotein inhibitior	-	0.8574	85.74%
P-glycoprotein substrate	-	0.8918	89.18%
CYP3A4 substrate	+	0.5783	57.83%
CYP2C9 substrate	-	0.7786	77.86%
CYP2D6 substrate	-	0.7082	70.82%
CYP3A4 inhibition	-	0.8619	86.19%
CYP2C9 inhibition	-	0.6817	68.17%
CYP2C19 inhibition	-	0.7837	78.37%
CYP2D6 inhibition	-	0.9537	95.37%
CYP1A2 inhibition	-	0.6314	63.14%
CYP2C8 inhibition	-	0.8887	88.87%
CYP inhibitory promiscuity	-	0.9693	96.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6244	62.44%
Eye corrosion	-	0.9714	97.14%
Eye irritation	-	0.8684	86.84%
Skin irritation	-	0.5178	51.78%
Skin corrosion	-	0.8905	89.05%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5997	59.97%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6323	63.23%
skin sensitisation	-	0.6288	62.88%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6331	63.31%
Acute Oral Toxicity (c)	III	0.5707	57.07%
Estrogen receptor binding	+	0.7606	76.06%
Androgen receptor binding	+	0.5618	56.18%
Thyroid receptor binding	+	0.7951	79.51%
Glucocorticoid receptor binding	+	0.6710	67.10%
Aromatase binding	+	0.6870	68.70%
PPAR gamma	+	0.5266	52.66%
Honey bee toxicity	-	0.8949	89.49%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7460	74.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.55%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.63%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.08%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.72%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.95%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.90%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.30%	85.14%
CHEMBL1871	P10275	Androgen Receptor	82.87%	96.43%
CHEMBL259	P32245	Melanocortin receptor 4	82.82%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.82%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	82.63%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.74%	91.11%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.09%	98.46%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21608903
• LOTUS: LTS0009108
• wikiData: Q104993694