Uvamalol D

Details

• Internal ID: bf0f2982-c9a1-4695-87e8-2620f09f2069
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(Z)-5-(acetyloxymethyl)-6-benzoyloxy-4-chloro-5-hydroxyhex-2-enyl] benzoate
• SMILES (Canonical): CC(=O)OCC(COC(=O)C1=CC=CC=C1)(C(C=CCOC(=O)C2=CC=CC=C2)Cl)O
• SMILES (Isomeric): CC(=O)OCC(COC(=O)C1=CC=CC=C1)(C(/C=C\COC(=O)C2=CC=CC=C2)Cl)O
• InChI: InChI=1S/C23H23ClO7/c1-17(25)30-15-23(28,16-31-22(27)19-11-6-3-7-12-19)20(24)13-8-14-29-21(26)18-9-4-2-5-10-18/h2-13,20,28H,14-16H2,1H3/b13-8-
• InChI Key: WSMBOHRJXKNRET-JYRVWZFOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₃ClO₇
• Molecular Weight: 446.90 g/mol
• Exact Mass: 446.1132308 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• AKOS040734765

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9773	97.73%
Caco-2	-	0.7552	75.52%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8805	88.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8875	88.75%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9517	95.17%
P-glycoprotein inhibitior	+	0.7281	72.81%
P-glycoprotein substrate	-	0.8434	84.34%
CYP3A4 substrate	+	0.5125	51.25%
CYP2C9 substrate	-	0.7775	77.75%
CYP2D6 substrate	-	0.8769	87.69%
CYP3A4 inhibition	-	0.8677	86.77%
CYP2C9 inhibition	-	0.5977	59.77%
CYP2C19 inhibition	+	0.5113	51.13%
CYP2D6 inhibition	-	0.8933	89.33%
CYP1A2 inhibition	-	0.6832	68.32%
CYP2C8 inhibition	+	0.4686	46.86%
CYP inhibitory promiscuity	-	0.7127	71.27%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6510	65.10%
Carcinogenicity (trinary)	Non-required	0.6625	66.25%
Eye corrosion	-	0.9599	95.99%
Eye irritation	-	0.9078	90.78%
Skin irritation	-	0.7462	74.62%
Skin corrosion	-	0.9058	90.58%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7554	75.54%
Micronuclear	-	0.6567	65.67%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.4794	47.94%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.6981	69.81%
Acute Oral Toxicity (c)	III	0.6516	65.16%
Estrogen receptor binding	+	0.8013	80.13%
Androgen receptor binding	-	0.5610	56.10%
Thyroid receptor binding	-	0.5316	53.16%
Glucocorticoid receptor binding	-	0.4645	46.45%
Aromatase binding	+	0.5717	57.17%
PPAR gamma	+	0.6202	62.02%
Honey bee toxicity	-	0.8175	81.75%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9874	98.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.02%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.20%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.71%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.94%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.47%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.27%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.18%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.50%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.83%	95.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.78%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.77%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.91%	94.08%
CHEMBL5028	O14672	ADAM10	80.53%	97.50%

Plants that contains it

• Uvaria littoralis

Cross-Links

• PubChem: 10873992
• LOTUS: LTS0140452
• wikiData: Q105311952