(1R,4R,7S,8S,9R,11S,12S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecane-7,11,12-triol

Details

• Internal ID: 1b3f5aff-4120-44f3-bea5-b7fd06bffbb1
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,4R,7S,8S,9R,11S,12S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecane-7,11,12-triol
• SMILES (Canonical): CC1CC(C2C(CC3(C2(C1C(OC3)O)O)C)(C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@H]2[C@@]3([C@H]1[C@H](OC[C@]3(CC2(C)C)C)O)O)O
• InChI: InChI=1S/C15H26O4/c1-8-5-9(16)11-13(2,3)6-14(4)7-19-12(17)10(8)15(11,14)18/h8-12,16-18H,5-7H2,1-4H3/t8-,9+,10-,11+,12+,14-,15-/m1/s1
• InChI Key: JYJJFWOZMROYNH-LAUPGICLSA-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: 1.30
• Atomic LogP (AlogP): 1.14
• 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	+	0.8516	85.16%
Caco-2	-	0.5483	54.83%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4872	48.72%
OATP2B1 inhibitior	-	0.8490	84.90%
OATP1B1 inhibitior	+	0.8627	86.27%
OATP1B3 inhibitior	+	0.9232	92.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9284	92.84%
P-glycoprotein inhibitior	-	0.9369	93.69%
P-glycoprotein substrate	-	0.7933	79.33%
CYP3A4 substrate	+	0.5589	55.89%
CYP2C9 substrate	+	0.6007	60.07%
CYP2D6 substrate	-	0.7890	78.90%
CYP3A4 inhibition	-	0.9372	93.72%
CYP2C9 inhibition	-	0.8646	86.46%
CYP2C19 inhibition	-	0.8696	86.96%
CYP2D6 inhibition	-	0.9493	94.93%
CYP1A2 inhibition	-	0.8019	80.19%
CYP2C8 inhibition	-	0.8123	81.23%
CYP inhibitory promiscuity	-	0.9393	93.93%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6112	61.12%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.7939	79.39%
Skin irritation	-	0.7542	75.42%
Skin corrosion	-	0.9354	93.54%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6106	61.06%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8656	86.56%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6331	63.31%
Acute Oral Toxicity (c)	III	0.4448	44.48%
Estrogen receptor binding	-	0.4894	48.94%
Androgen receptor binding	+	0.5888	58.88%
Thyroid receptor binding	+	0.5677	56.77%
Glucocorticoid receptor binding	-	0.6912	69.12%
Aromatase binding	-	0.5484	54.84%
PPAR gamma	-	0.6263	62.63%
Honey bee toxicity	-	0.7660	76.60%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.7283	72.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.80%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.02%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.78%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.01%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.11%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	85.02%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.41%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.13%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	81.65%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.30%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.80%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586990
• LOTUS: LTS0145083
• wikiData: Q77518932