2-Oxatricyclo[23.3.1.03,8]nonacosa-1(29),3(8),4,6,25,27-hexaene-4,6,27-triol

Details

• Internal ID: feee860e-53b5-4917-8dff-22427f8a304b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 2-oxatricyclo[23.3.1.03,8]nonacosa-1(29),3(8),4,6,25,27-hexaene-4,6,27-triol
• InChI: InChI=1S/C28H40O4/c29-24-17-22-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23-19-25(30)21-27(31)28(23)32-26(18-22)20-24/h17-21,29-31H,1-16H2
• InChI Key: MBSKKKVQUZYFGT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₄
• Molecular Weight: 440.60 g/mol
• Exact Mass: 440.29265975 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 10.30
• Atomic LogP (AlogP): 8.16
• 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	+	0.8391	83.91%
Caco-2	-	0.6798	67.98%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6780	67.80%
OATP2B1 inhibitior	-	0.5720	57.20%
OATP1B1 inhibitior	+	0.9258	92.58%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8793	87.93%
P-glycoprotein inhibitior	+	0.6471	64.71%
P-glycoprotein substrate	-	0.9375	93.75%
CYP3A4 substrate	-	0.5699	56.99%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	+	0.4139	41.39%
CYP3A4 inhibition	-	0.5728	57.28%
CYP2C9 inhibition	+	0.6445	64.45%
CYP2C19 inhibition	+	0.5439	54.39%
CYP2D6 inhibition	-	0.8566	85.66%
CYP1A2 inhibition	+	0.7737	77.37%
CYP2C8 inhibition	-	0.5807	58.07%
CYP inhibitory promiscuity	+	0.5185	51.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6210	62.10%
Eye corrosion	-	0.9703	97.03%
Eye irritation	+	0.7765	77.65%
Skin irritation	-	0.5339	53.39%
Skin corrosion	-	0.8832	88.32%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8573	85.73%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7348	73.48%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8353	83.53%
Acute Oral Toxicity (c)	III	0.7403	74.03%
Estrogen receptor binding	+	0.8652	86.52%
Androgen receptor binding	+	0.6222	62.22%
Thyroid receptor binding	+	0.6982	69.82%
Glucocorticoid receptor binding	-	0.4895	48.95%
Aromatase binding	+	0.7051	70.51%
PPAR gamma	+	0.8492	84.92%
Honey bee toxicity	-	0.8958	89.58%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9279	92.79%

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	98.44%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.99%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.29%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.67%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.05%	98.95%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.98%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.80%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.58%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.28%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.42%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.38%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.25%	96.09%

Plants that contains it

• Grevillea robusta

Cross-Links

• PubChem: 101023289
• NPASS: NPC205424
• LOTUS: LTS0116051
• wikiData: Q105160939