1,5,9,9-Tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-2,5,8-triol

Details

• Internal ID: 8272abc8-21e9-475e-a389-e77a1a20da72
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-2,5,8-triol
• SMILES (Canonical): CC1(C2(CCC(O1)(C3(CCC(C3C2)(C)O)O)C)O)C
• SMILES (Isomeric): CC1(C2(CCC(O1)(C3(CCC(C3C2)(C)O)O)C)O)C
• InChI: InChI=1S/C15H26O4/c1-11(2)14(17)7-6-13(4,19-11)15(18)8-5-12(3,16)10(15)9-14/h10,16-18H,5-9H2,1-4H3
• InChI Key: PYSGWIYWQCVFJB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.36
• 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	+	0.9018	90.18%
Caco-2	+	0.6984	69.84%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4574	45.74%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.9453	94.53%
OATP1B3 inhibitior	+	0.9543	95.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8321	83.21%
BSEP inhibitior	-	0.7888	78.88%
P-glycoprotein inhibitior	-	0.9342	93.42%
P-glycoprotein substrate	-	0.9019	90.19%
CYP3A4 substrate	+	0.5603	56.03%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.7365	73.65%
CYP3A4 inhibition	-	0.8852	88.52%
CYP2C9 inhibition	-	0.8320	83.20%
CYP2C19 inhibition	-	0.8261	82.61%
CYP2D6 inhibition	-	0.9512	95.12%
CYP1A2 inhibition	-	0.6320	63.20%
CYP2C8 inhibition	-	0.8059	80.59%
CYP inhibitory promiscuity	-	0.9701	97.01%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6991	69.91%
Eye corrosion	-	0.9857	98.57%
Eye irritation	+	0.5620	56.20%
Skin irritation	-	0.5555	55.55%
Skin corrosion	-	0.8924	89.24%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6293	62.93%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6238	62.38%
skin sensitisation	-	0.8000	80.00%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6468	64.68%
Acute Oral Toxicity (c)	III	0.4777	47.77%
Estrogen receptor binding	+	0.5594	55.94%
Androgen receptor binding	-	0.5362	53.62%
Thyroid receptor binding	-	0.5171	51.71%
Glucocorticoid receptor binding	-	0.6371	63.71%
Aromatase binding	+	0.5372	53.72%
PPAR gamma	-	0.6669	66.69%
Honey bee toxicity	-	0.8625	86.25%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7235	72.35%

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	94.30%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.79%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.11%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.20%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	83.90%	97.64%
CHEMBL259	P32245	Melanocortin receptor 4	82.50%	95.38%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 74382881
• LOTUS: LTS0088103
• wikiData: Q105216763