(1R,4S,7R,8S,11R)-3,3,7,11-tetramethyl-12-oxatricyclo[6.3.1.01,5]dodec-5-ene-4,7,8-triol

Details

• Internal ID: 9ab26baf-8509-40ad-9f12-3c3b5269d8ed
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: (1R,4S,7R,8S,11R)-3,3,7,11-tetramethyl-12-oxatricyclo[6.3.1.01,5]dodec-5-ene-4,7,8-triol
• InChI: InChI=1S/C15H24O4/c1-9-5-6-15(18)13(4,17)7-10-11(16)12(2,3)8-14(9,10)19-15/h7,9,11,16-18H,5-6,8H2,1-4H3/t9-,11-,13-,14-,15+/m1/s1
• InChI Key: NPBCVASZFKHFAK-WTIZUCLUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9603	96.03%
Caco-2	+	0.5996	59.96%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7056	70.56%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.8999	89.99%
OATP1B3 inhibitior	+	0.9016	90.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6821	68.21%
BSEP inhibitior	-	0.9539	95.39%
P-glycoprotein inhibitior	-	0.9479	94.79%
P-glycoprotein substrate	-	0.7954	79.54%
CYP3A4 substrate	+	0.5775	57.75%
CYP2C9 substrate	-	0.6019	60.19%
CYP2D6 substrate	-	0.8036	80.36%
CYP3A4 inhibition	-	0.8796	87.96%
CYP2C9 inhibition	-	0.8821	88.21%
CYP2C19 inhibition	-	0.8491	84.91%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	-	0.7711	77.11%
CYP2C8 inhibition	-	0.8461	84.61%
CYP inhibitory promiscuity	-	0.9556	95.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5884	58.84%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.6940	69.40%
Skin irritation	+	0.5775	57.75%
Skin corrosion	-	0.9210	92.10%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6280	62.80%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5490	54.90%
skin sensitisation	-	0.7759	77.59%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	I	0.5353	53.53%
Estrogen receptor binding	-	0.5257	52.57%
Androgen receptor binding	+	0.5877	58.77%
Thyroid receptor binding	+	0.6302	63.02%
Glucocorticoid receptor binding	+	0.5493	54.93%
Aromatase binding	-	0.5095	50.95%
PPAR gamma	-	0.7632	76.32%
Honey bee toxicity	-	0.9386	93.86%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9767	97.67%

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	96.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.83%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.98%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.76%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.87%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.62%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.03%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.83%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.58%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.47%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73352241
• LOTUS: LTS0245822
• wikiData: Q105182947