6,10,10-Trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-4,5,7-triol

Details

• Internal ID: 07b5c339-a484-4691-97b6-d0ab67ca45ef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
• IUPAC Name: 6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-4,5,7-triol
• SMILES (Canonical): CC1(C2CC(C3(C(C(CCC3(C2)O1)O)O)C)O)C
• SMILES (Isomeric): CC1(C2CC(C3(C(C(CCC3(C2)O1)O)O)C)O)C
• InChI: InChI=1S/C14H24O4/c1-12(2)8-6-10(16)13(3)11(17)9(15)4-5-14(13,7-8)18-12/h8-11,15-17H,4-7H2,1-3H3
• InChI Key: JJUCBHSRJQINGH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₄
• Molecular Weight: 256.34 g/mol
• Exact Mass: 256.16745924 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.83
• 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	+	0.9216	92.16%
Caco-2	-	0.5237	52.37%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5038	50.38%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9242	92.42%
OATP1B3 inhibitior	+	0.9566	95.66%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7571	75.71%
BSEP inhibitior	-	0.9036	90.36%
P-glycoprotein inhibitior	-	0.9469	94.69%
P-glycoprotein substrate	-	0.7685	76.85%
CYP3A4 substrate	+	0.5734	57.34%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	-	0.7271	72.71%
CYP3A4 inhibition	-	0.9163	91.63%
CYP2C9 inhibition	-	0.8420	84.20%
CYP2C19 inhibition	-	0.7773	77.73%
CYP2D6 inhibition	-	0.9445	94.45%
CYP1A2 inhibition	-	0.7810	78.10%
CYP2C8 inhibition	-	0.8686	86.86%
CYP inhibitory promiscuity	-	0.9466	94.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6038	60.38%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9045	90.45%
Skin irritation	-	0.6124	61.24%
Skin corrosion	-	0.8889	88.89%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6316	63.16%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6501	65.01%
skin sensitisation	-	0.8170	81.70%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7641	76.41%
Acute Oral Toxicity (c)	III	0.4434	44.34%
Estrogen receptor binding	+	0.6925	69.25%
Androgen receptor binding	-	0.5602	56.02%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6146	61.46%
Aromatase binding	+	0.6353	63.53%
PPAR gamma	-	0.7232	72.32%
Honey bee toxicity	-	0.9078	90.78%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8594	85.94%

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	93.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.09%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.62%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.98%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.34%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.48%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.38%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.04%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	81.66%	97.79%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.96%	95.58%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.31%	82.69%

Plants that contains it

• Celastrus hypoleucus

Cross-Links

• PubChem: 163077720
• LOTUS: LTS0031005
• wikiData: Q105129925