Hydroxyperezone monoangelate

Details

• Internal ID: 7c5e1ae4-4075-4881-8046-2121852ba2db
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [4-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1=C(C(=O)C(=C(C1=O)C(C)CCC=C(C)C)O)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)OC1=C(C(=O)C(=C(C1=O)[C@H](C)CCC=C(C)C)O)C
• InChI: InChI=1S/C20H26O5/c1-7-12(4)20(24)25-19-14(6)16(21)17(22)15(18(19)23)13(5)10-8-9-11(2)3/h7,9,13,22H,8,10H2,1-6H3/b12-7-/t13-/m1/s1
• InChI Key: FQYUJVNWZSUXNR-FFXRNRBCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• 55035-69-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9585	95.85%
Caco-2	+	0.7915	79.15%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8304	83.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8731	87.31%
OATP1B3 inhibitior	+	0.8963	89.63%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8574	85.74%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.8125	81.25%
CYP3A4 substrate	+	0.5339	53.39%
CYP2C9 substrate	-	0.7731	77.31%
CYP2D6 substrate	-	0.8983	89.83%
CYP3A4 inhibition	-	0.8884	88.84%
CYP2C9 inhibition	-	0.6950	69.50%
CYP2C19 inhibition	-	0.7486	74.86%
CYP2D6 inhibition	-	0.7972	79.72%
CYP1A2 inhibition	-	0.8080	80.80%
CYP2C8 inhibition	-	0.9398	93.98%
CYP inhibitory promiscuity	-	0.8653	86.53%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7209	72.09%
Carcinogenicity (trinary)	Non-required	0.6582	65.82%
Eye corrosion	-	0.9756	97.56%
Eye irritation	-	0.7757	77.57%
Skin irritation	-	0.5576	55.76%
Skin corrosion	-	0.9485	94.85%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5050	50.50%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.5777	57.77%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6030	60.30%
Acute Oral Toxicity (c)	III	0.7531	75.31%
Estrogen receptor binding	-	0.4831	48.31%
Androgen receptor binding	-	0.5453	54.53%
Thyroid receptor binding	+	0.5360	53.60%
Glucocorticoid receptor binding	+	0.6723	67.23%
Aromatase binding	-	0.6410	64.10%
PPAR gamma	+	0.8151	81.51%
Honey bee toxicity	-	0.8052	80.52%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9865	98.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.18%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.23%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.77%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.03%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.73%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.92%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.67%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.56%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.35%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.01%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6442404
• LOTUS: LTS0226416
• wikiData: Q105000005