2,2,6,9-Tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine-3,5,8-triol

Details

• Internal ID: e9e1f4bf-9da8-4c50-bbe7-bd42f528791e
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: 2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine-3,5,8-triol
• SMILES (Canonical): CC1C(CC(C(OC2=C1C=C(C(=C2)C)O)(C)C)O)O
• SMILES (Isomeric): CC1C(CC(C(OC2=C1C=C(C(=C2)C)O)(C)C)O)O
• InChI: InChI=1S/C15H22O4/c1-8-5-13-10(6-11(8)16)9(2)12(17)7-14(18)15(3,4)19-13/h5-6,9,12,14,16-18H,7H2,1-4H3
• InChI Key: GAFPJWXTPMGCFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.09
• 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	+	0.9818	98.18%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4530	45.30%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9050	90.50%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9140	91.40%
P-glycoprotein inhibitior	-	0.9510	95.10%
P-glycoprotein substrate	-	0.7526	75.26%
CYP3A4 substrate	+	0.5463	54.63%
CYP2C9 substrate	+	0.6382	63.82%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.8942	89.42%
CYP2C9 inhibition	-	0.9112	91.12%
CYP2C19 inhibition	-	0.9033	90.33%
CYP2D6 inhibition	-	0.8792	87.92%
CYP1A2 inhibition	+	0.5698	56.98%
CYP2C8 inhibition	-	0.7399	73.99%
CYP inhibitory promiscuity	-	0.8606	86.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6248	62.48%
Eye corrosion	-	0.9689	96.89%
Eye irritation	-	0.8529	85.29%
Skin irritation	-	0.5477	54.77%
Skin corrosion	-	0.7859	78.59%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6767	67.67%
Micronuclear	-	0.5482	54.82%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.5833	58.33%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6256	62.56%
Acute Oral Toxicity (c)	III	0.7381	73.81%
Estrogen receptor binding	-	0.6021	60.21%
Androgen receptor binding	-	0.5945	59.45%
Thyroid receptor binding	+	0.7581	75.81%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7040	70.40%
PPAR gamma	-	0.4838	48.38%
Honey bee toxicity	-	0.9069	90.69%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.7345	73.45%

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	99.19%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.40%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.30%	96.09%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	87.80%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.29%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.04%	92.94%
CHEMBL4040	P28482	MAP kinase ERK2	85.78%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.05%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.97%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.51%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.33%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.45%	98.95%
CHEMBL4208	P20618	Proteasome component C5	82.23%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.44%	93.40%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 78385022
• LOTUS: LTS0043892
• wikiData: Q105005351