(1R,2R,5R,7R,10Z,12R,13R)-2,7,13-trimethyl-6-oxatricyclo[10.3.0.05,7]pentadec-10-ene-2,13-diol

Details

• Internal ID: 81036178-51bb-498e-bb14-947215bdd23e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,2R,5R,7R,10Z,12R,13R)-2,7,13-trimethyl-6-oxatricyclo[10.3.0.05,7]pentadec-10-ene-2,13-diol
• InChI: InChI=1S/C17H28O3/c1-15(18)10-7-13-12(15)6-4-5-9-17(3)14(20-17)8-11-16(13,2)19/h4,6,12-14,18-19H,5,7-11H2,1-3H3/b6-4-/t12-,13-,14-,15-,16-,17-/m1/s1
• InChI Key: VWCSZBNTUJEAFU-DMBYACRVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.6459	64.59%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4816	48.16%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8229	82.29%
P-glycoprotein inhibitior	-	0.8938	89.38%
P-glycoprotein substrate	-	0.8557	85.57%
CYP3A4 substrate	+	0.6143	61.43%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	-	0.7772	77.72%
CYP3A4 inhibition	-	0.8186	81.86%
CYP2C9 inhibition	-	0.7094	70.94%
CYP2C19 inhibition	-	0.7314	73.14%
CYP2D6 inhibition	-	0.9494	94.94%
CYP1A2 inhibition	+	0.6542	65.42%
CYP2C8 inhibition	-	0.7919	79.19%
CYP inhibitory promiscuity	-	0.9270	92.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5828	58.28%
Eye corrosion	-	0.9695	96.95%
Eye irritation	-	0.9713	97.13%
Skin irritation	-	0.5193	51.93%
Skin corrosion	-	0.9236	92.36%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5270	52.70%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5481	54.81%
skin sensitisation	-	0.6296	62.96%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5751	57.51%
Acute Oral Toxicity (c)	III	0.6240	62.40%
Estrogen receptor binding	-	0.5455	54.55%
Androgen receptor binding	-	0.6324	63.24%
Thyroid receptor binding	+	0.6058	60.58%
Glucocorticoid receptor binding	+	0.6174	61.74%
Aromatase binding	-	0.6106	61.06%
PPAR gamma	-	0.7381	73.81%
Honey bee toxicity	-	0.8915	89.15%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.7764	77.64%

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	94.67%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.00%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	87.88%	89.63%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.76%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.36%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.38%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.36%	91.11%
CHEMBL4072	P07858	Cathepsin B	85.33%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.14%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.70%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.54%	85.14%
CHEMBL238	Q01959	Dopamine transporter	81.74%	95.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101106324
• LOTUS: LTS0020321
• wikiData: Q105298002