2,6,10-Trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecane-2,5,9,11,13-pentol

Details

• Internal ID: bebbbddd-3057-4d38-a983-e63a87ab1a19
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecane-2,5,9,11,13-pentol
• SMILES (Canonical): CC1(CCC2(C13CC(C4(C2(COC4(C3O)O)C)C)O)O)O
• SMILES (Isomeric): CC1(CCC2(C13CC(C4(C2(COC4(C3O)O)C)C)O)O)O
• InChI: InChI=1S/C15H24O6/c1-10-7-21-15(20)9(17)13(6-8(16)12(10,15)3)11(2,18)4-5-14(10,13)19/h8-9,16-20H,4-7H2,1-3H3
• InChI Key: HOTBBVIZPPBFNR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₆
• Molecular Weight: 300.35 g/mol
• Exact Mass: 300.15728848 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -0.88
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8571	85.71%
Caco-2	-	0.6392	63.92%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5369	53.69%
OATP2B1 inhibitior	-	0.8497	84.97%
OATP1B1 inhibitior	+	0.9297	92.97%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7042	70.42%
BSEP inhibitior	-	0.8631	86.31%
P-glycoprotein inhibitior	-	0.9211	92.11%
P-glycoprotein substrate	-	0.7610	76.10%
CYP3A4 substrate	+	0.6095	60.95%
CYP2C9 substrate	-	0.5981	59.81%
CYP2D6 substrate	-	0.7852	78.52%
CYP3A4 inhibition	-	0.8958	89.58%
CYP2C9 inhibition	-	0.8390	83.90%
CYP2C19 inhibition	-	0.8306	83.06%
CYP2D6 inhibition	-	0.9583	95.83%
CYP1A2 inhibition	-	0.8020	80.20%
CYP2C8 inhibition	-	0.9094	90.94%
CYP inhibitory promiscuity	-	0.9695	96.95%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6096	60.96%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9068	90.68%
Skin irritation	-	0.5879	58.79%
Skin corrosion	-	0.9287	92.87%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5958	59.58%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5822	58.22%
skin sensitisation	-	0.9058	90.58%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5291	52.91%
Acute Oral Toxicity (c)	III	0.3855	38.55%
Estrogen receptor binding	+	0.6872	68.72%
Androgen receptor binding	+	0.7104	71.04%
Thyroid receptor binding	-	0.4889	48.89%
Glucocorticoid receptor binding	-	0.5661	56.61%
Aromatase binding	+	0.7017	70.17%
PPAR gamma	-	0.7056	70.56%
Honey bee toxicity	-	0.7976	79.76%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9321	93.21%

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	98.45%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.53%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.71%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.51%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.00%	91.11%
CHEMBL259	P32245	Melanocortin receptor 4	84.53%	95.38%
CHEMBL221	P23219	Cyclooxygenase-1	83.18%	90.17%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.30%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.53%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.90%	82.69%

Plants that contains it

• Illicium floridanum

Cross-Links

• PubChem: 73807400
• LOTUS: LTS0111854
• wikiData: Q105031517