(1S,4S,6S,9E,12S,15S)-4,9,15,16,16-pentamethyl-5-oxatricyclo[10.3.1.04,6]hexadec-9-en-15-ol

Details

• Internal ID: aec69cd6-8c8a-4b82-97c9-892cbfe2f12c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,4S,6S,9E,12S,15S)-4,9,15,16,16-pentamethyl-5-oxatricyclo[10.3.1.04,6]hexadec-9-en-15-ol
• InChI: InChI=1S/C20H34O2/c1-14-6-8-15-10-12-19(4,21)16(18(15,2)3)11-13-20(5)17(22-20)9-7-14/h6,15-17,21H,7-13H2,1-5H3/b14-6+/t15-,16+,17+,19+,20+/m1/s1
• InChI Key: YBDSELNXKDAMQU-QZXPMVSXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.86
• H-Bond Acceptor: 2
• 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	+	0.9953	99.53%
Caco-2	+	0.8095	80.95%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4632	46.32%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9551	95.51%
OATP1B3 inhibitior	+	0.9708	97.08%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5124	51.24%
P-glycoprotein inhibitior	-	0.8812	88.12%
P-glycoprotein substrate	-	0.8223	82.23%
CYP3A4 substrate	+	0.5917	59.17%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.7847	78.47%
CYP3A4 inhibition	-	0.7560	75.60%
CYP2C9 inhibition	-	0.5826	58.26%
CYP2C19 inhibition	+	0.5400	54.00%
CYP2D6 inhibition	-	0.9269	92.69%
CYP1A2 inhibition	-	0.5265	52.65%
CYP2C8 inhibition	-	0.7476	74.76%
CYP inhibitory promiscuity	-	0.8852	88.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5912	59.12%
Eye corrosion	-	0.9700	97.00%
Eye irritation	-	0.9052	90.52%
Skin irritation	+	0.5284	52.84%
Skin corrosion	-	0.9433	94.33%
Ames mutagenesis	-	0.8370	83.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3898	38.98%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.6075	60.75%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6631	66.31%
Acute Oral Toxicity (c)	III	0.7860	78.60%
Estrogen receptor binding	+	0.7520	75.20%
Androgen receptor binding	-	0.5535	55.35%
Thyroid receptor binding	+	0.6909	69.09%
Glucocorticoid receptor binding	+	0.7351	73.51%
Aromatase binding	-	0.5266	52.66%
PPAR gamma	-	0.5567	55.67%
Honey bee toxicity	-	0.9167	91.67%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8748	87.48%

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	92.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.54%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.31%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.55%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.93%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.74%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.13%	86.33%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	80.79%	88.81%

Plants that contains it

• Jackiella javanica

Cross-Links

• PubChem: 163020174
• LOTUS: LTS0144835
• wikiData: Q105345775