2-Oxatricyclo[20.2.2.13,7]heptacosa-1(24),3(27),4,6,22,25-hexaene-5,21,24,25-tetrol

Details

• Internal ID: f63b4ab2-6cda-4ba1-ae72-f97473353249
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 2-oxatricyclo[20.2.2.13,7]heptacosa-1(24),3(27),4,6,22,25-hexaene-5,21,24,25-tetrol
• InChI: InChI=1S/C26H36O5/c27-21-14-19-12-10-8-6-4-2-1-3-5-7-9-11-13-23(28)20-16-24(29)26(25(30)17-20)31-22(15-19)18-21/h14-18,23,27-30H,1-13H2
• InChI Key: AWTIXPFZVHCLFG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₅
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.25627424 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 6.87
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8908	89.08%
Caco-2	-	0.8329	83.29%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6687	66.87%
OATP2B1 inhibitior	-	0.5716	57.16%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.9073	90.73%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8396	83.96%
P-glycoprotein inhibitior	+	0.6183	61.83%
P-glycoprotein substrate	-	0.9235	92.35%
CYP3A4 substrate	-	0.5491	54.91%
CYP2C9 substrate	-	0.6062	60.62%
CYP2D6 substrate	+	0.3527	35.27%
CYP3A4 inhibition	-	0.7808	78.08%
CYP2C9 inhibition	-	0.7622	76.22%
CYP2C19 inhibition	-	0.6649	66.49%
CYP2D6 inhibition	-	0.8756	87.56%
CYP1A2 inhibition	-	0.5855	58.55%
CYP2C8 inhibition	+	0.5160	51.60%
CYP inhibitory promiscuity	-	0.8459	84.59%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5870	58.70%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.5483	54.83%
Skin irritation	-	0.6114	61.14%
Skin corrosion	-	0.8920	89.20%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7940	79.40%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	-	0.7537	75.37%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8479	84.79%
Acute Oral Toxicity (c)	III	0.7125	71.25%
Estrogen receptor binding	+	0.8713	87.13%
Androgen receptor binding	+	0.5835	58.35%
Thyroid receptor binding	+	0.6775	67.75%
Glucocorticoid receptor binding	+	0.6138	61.38%
Aromatase binding	+	0.7756	77.56%
PPAR gamma	+	0.8154	81.54%
Honey bee toxicity	-	0.8786	87.86%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8156	81.56%

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	98.27%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.28%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.38%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.20%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.99%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.44%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.34%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.66%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.83%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.69%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.55%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.39%	93.56%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.92%	99.18%

Plants that contains it

• Grevillea robusta

Cross-Links

• PubChem: 162896975
• LOTUS: LTS0050698
• wikiData: Q104920265