(1R,2R,3S,6R,8R,9S)-1,3,10,10-tetramethyl-4,5-dioxatetracyclo[6.5.0.02,6.03,9]tridecan-6-ol

Details

• Internal ID: e13e5830-d721-4547-9ca1-9d1ec225cf60
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: (1R,2R,3S,6R,8R,9S)-1,3,10,10-tetramethyl-4,5-dioxatetracyclo[6.5.0.02,6.03,9]tridecan-6-ol
• InChI: InChI=1S/C15H24O3/c1-12(2)6-5-7-13(3)9-8-15(16)11(13)14(4,10(9)12)17-18-15/h9-11,16H,5-8H2,1-4H3/t9-,10+,11-,13-,14+,15-/m1/s1
• InChI Key: ZHYNYODUBFQIQL-KDBIFJDOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.88
• 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	+	0.9775	97.75%
Caco-2	+	0.6633	66.33%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4379	43.79%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.8934	89.34%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9265	92.65%
P-glycoprotein inhibitior	-	0.9280	92.80%
P-glycoprotein substrate	-	0.9057	90.57%
CYP3A4 substrate	+	0.5645	56.45%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.7360	73.60%
CYP3A4 inhibition	-	0.9642	96.42%
CYP2C9 inhibition	-	0.8267	82.67%
CYP2C19 inhibition	-	0.7607	76.07%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	-	0.6575	65.75%
CYP2C8 inhibition	-	0.7945	79.45%
CYP inhibitory promiscuity	-	0.9742	97.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5777	57.77%
Eye corrosion	-	0.9707	97.07%
Eye irritation	-	0.6097	60.97%
Skin irritation	-	0.6241	62.41%
Skin corrosion	-	0.8810	88.10%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6686	66.86%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5612	56.12%
skin sensitisation	-	0.7437	74.37%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5530	55.30%
Acute Oral Toxicity (c)	III	0.5382	53.82%
Estrogen receptor binding	+	0.5335	53.35%
Androgen receptor binding	+	0.5488	54.88%
Thyroid receptor binding	+	0.5508	55.08%
Glucocorticoid receptor binding	-	0.5121	51.21%
Aromatase binding	-	0.5556	55.56%
PPAR gamma	-	0.6053	60.53%
Honey bee toxicity	-	0.9053	90.53%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8239	82.39%

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	98.41%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.56%	96.09%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	87.17%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.83%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.96%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.33%	95.50%

Plants that contains it

• Artemisia filifolia

Cross-Links

• PubChem: 162849165
• LOTUS: LTS0140496
• wikiData: Q105376125