Haterumadioxin B

Details

• Internal ID: 2e380ae4-57b0-43dc-8b15-f2d5cd0d5be5
• Taxonomy: Organic oxygen compounds > Organic oxides > Organic peroxides > Dialkyl peroxides
• IUPAC Name: 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetic acid
• InChI: InChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h13-14,16H,5-12H2,1-4H3,(H,19,20)/t14-,16-,18+/m0/s1
• InChI Key: CRQZQZVUKMYCRH-QILLFSRXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.23005950 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.88
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• CHEMBL517355

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9686	96.86%
Caco-2	+	0.7460	74.60%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5675	56.75%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8047	80.47%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6311	63.11%
P-glycoprotein inhibitior	-	0.8296	82.96%
P-glycoprotein substrate	-	0.5754	57.54%
CYP3A4 substrate	+	0.5237	52.37%
CYP2C9 substrate	-	0.5398	53.98%
CYP2D6 substrate	-	0.8811	88.11%
CYP3A4 inhibition	-	0.5827	58.27%
CYP2C9 inhibition	-	0.8752	87.52%
CYP2C19 inhibition	-	0.8422	84.22%
CYP2D6 inhibition	-	0.9406	94.06%
CYP1A2 inhibition	-	0.7725	77.25%
CYP2C8 inhibition	-	0.8244	82.44%
CYP inhibitory promiscuity	-	0.9394	93.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8015	80.15%
Carcinogenicity (trinary)	Non-required	0.6582	65.82%
Eye corrosion	-	0.9775	97.75%
Eye irritation	-	0.7349	73.49%
Skin irritation	-	0.5185	51.85%
Skin corrosion	-	0.9456	94.56%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4610	46.10%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5111	51.11%
skin sensitisation	-	0.6726	67.26%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5352	53.52%
Acute Oral Toxicity (c)	III	0.5617	56.17%
Estrogen receptor binding	+	0.7594	75.94%
Androgen receptor binding	-	0.5117	51.17%
Thyroid receptor binding	+	0.6528	65.28%
Glucocorticoid receptor binding	+	0.6606	66.06%
Aromatase binding	-	0.5585	55.85%
PPAR gamma	+	0.5839	58.39%
Honey bee toxicity	-	0.9629	96.29%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9589	95.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.34%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.29%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.81%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.23%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.59%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.28%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	84.18%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44584773
• LOTUS: LTS0064821
• wikiData: Q104968758