(1R,8S,9S,13R)-9,10,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-8-ol

Details

• Internal ID: 53b82463-b47a-41ca-b8cc-d2adb3c35b24
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: (1R,8S,9S,13R)-9,10,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-8-ol
• InChI: InChI=1S/C15H20O2/c1-9-6-12-7-10(2)15(9,3)13(16)8-11-4-5-17-14(11)12/h4-6,10,12-13,16H,7-8H2,1-3H3/t10-,12+,13+,15-/m1/s1
• InChI Key: IJVZDWKOTWSBKM-GVUJHPQVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.27
• 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	+	1.0000	100.00%
Caco-2	+	0.8149	81.49%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4536	45.36%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9127	91.27%
OATP1B3 inhibitior	+	0.9605	96.05%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7660	76.60%
P-glycoprotein inhibitior	-	0.9340	93.40%
P-glycoprotein substrate	-	0.6108	61.08%
CYP3A4 substrate	+	0.5761	57.61%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.6896	68.96%
CYP3A4 inhibition	-	0.8071	80.71%
CYP2C9 inhibition	-	0.8212	82.12%
CYP2C19 inhibition	-	0.5263	52.63%
CYP2D6 inhibition	-	0.9120	91.20%
CYP1A2 inhibition	+	0.6531	65.31%
CYP2C8 inhibition	-	0.7936	79.36%
CYP inhibitory promiscuity	+	0.5324	53.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8108	81.08%
Carcinogenicity (trinary)	Non-required	0.4584	45.84%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9244	92.44%
Skin irritation	+	0.4913	49.13%
Skin corrosion	-	0.9099	90.99%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4083	40.83%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7184	71.84%
Acute Oral Toxicity (c)	III	0.6157	61.57%
Estrogen receptor binding	-	0.5890	58.90%
Androgen receptor binding	+	0.5214	52.14%
Thyroid receptor binding	-	0.7225	72.25%
Glucocorticoid receptor binding	-	0.8276	82.76%
Aromatase binding	-	0.5337	53.37%
PPAR gamma	-	0.6215	62.15%
Honey bee toxicity	-	0.8795	87.95%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9597	95.97%

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	94.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.44%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.12%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.95%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.87%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.66%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.42%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.84%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.39%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.09%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.33%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.22%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.10%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13995217
• LOTUS: LTS0181064
• wikiData: Q105114172