13-Methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridecan-9-ol

Details

• Internal ID: 401ca157-ecf4-4582-bdba-3942240b8634
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridecan-9-ol
• InChI: InChI=1S/C16H26O3/c1-14(2)5-9-10(6-14)15(3)8-16(15)11(12(9)17)7-19-13(16)18-4/h9-13,17H,5-8H2,1-4H3
• InChI Key: YKFBEUHZLUQBGR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9807	98.07%
Caco-2	+	0.6638	66.38%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5583	55.83%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.9134	91.34%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7844	78.44%
P-glycoprotein inhibitior	-	0.8547	85.47%
P-glycoprotein substrate	-	0.8388	83.88%
CYP3A4 substrate	+	0.6111	61.11%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7510	75.10%
CYP3A4 inhibition	-	0.8191	81.91%
CYP2C9 inhibition	-	0.5095	50.95%
CYP2C19 inhibition	-	0.5994	59.94%
CYP2D6 inhibition	-	0.9312	93.12%
CYP1A2 inhibition	-	0.6610	66.10%
CYP2C8 inhibition	-	0.6939	69.39%
CYP inhibitory promiscuity	-	0.8754	87.54%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6019	60.19%
Eye corrosion	-	0.9688	96.88%
Eye irritation	-	0.8861	88.61%
Skin irritation	-	0.8113	81.13%
Skin corrosion	-	0.9566	95.66%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5664	56.64%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.7653	76.53%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5492	54.92%
Acute Oral Toxicity (c)	III	0.4746	47.46%
Estrogen receptor binding	+	0.7316	73.16%
Androgen receptor binding	+	0.6168	61.68%
Thyroid receptor binding	+	0.6281	62.81%
Glucocorticoid receptor binding	+	0.5591	55.91%
Aromatase binding	+	0.6126	61.26%
PPAR gamma	-	0.5239	52.39%
Honey bee toxicity	-	0.6200	62.00%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9427	94.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.27%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.62%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.19%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.27%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.36%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.47%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.73%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.30%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.71%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.54%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163042969
• LOTUS: LTS0130795
• wikiData: Q105349634