2-Oxatricyclo[18.2.2.13,7]pentacosa-1(22),3(25),4,6,20,23-hexaene-5,22,23-triol

Details

• Internal ID: eaa9f0d3-e220-4176-95c1-7b53e5430170
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 2-oxatricyclo[18.2.2.13,7]pentacosa-1(22),3(25),4,6,20,23-hexaene-5,22,23-triol
• InChI: InChI=1S/C24H32O4/c25-20-13-18-11-9-7-5-3-1-2-4-6-8-10-12-19-15-22(26)24(23(27)16-19)28-21(14-18)17-20/h13-17,25-27H,1-12H2
• InChI Key: RYMRVTKRGMLHLR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₄
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.23005950 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 6.60
• 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	-	0.6462	64.62%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6780	67.80%
OATP2B1 inhibitior	-	0.5723	57.23%
OATP1B1 inhibitior	+	0.9447	94.47%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9071	90.71%
P-glycoprotein inhibitior	+	0.6390	63.90%
P-glycoprotein substrate	-	0.9613	96.13%
CYP3A4 substrate	-	0.6482	64.82%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	+	0.3485	34.85%
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	-	0.7125	71.25%
CYP inhibitory promiscuity	+	0.5185	51.85%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6210	62.10%
Eye corrosion	-	0.9703	97.03%
Eye irritation	+	0.8672	86.72%
Skin irritation	-	0.5339	53.39%
Skin corrosion	-	0.8832	88.32%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8192	81.92%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7348	73.48%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7992	79.92%
Acute Oral Toxicity (c)	III	0.7403	74.03%
Estrogen receptor binding	+	0.8606	86.06%
Androgen receptor binding	+	0.6845	68.45%
Thyroid receptor binding	+	0.6863	68.63%
Glucocorticoid receptor binding	-	0.4808	48.08%
Aromatase binding	+	0.7706	77.06%
PPAR gamma	+	0.8237	82.37%
Honey bee toxicity	-	0.9128	91.28%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
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	98.04%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.52%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.53%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.10%	93.40%
CHEMBL2581	P07339	Cathepsin D	85.09%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.75%	92.94%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.76%	99.15%

Plants that contains it

• Grevillea robusta

Cross-Links

• PubChem: 163034832
• LOTUS: LTS0180899
• wikiData: Q105247705