Psammaplin D

Details

• Internal ID: 5d652276-a41d-41e0-bd3f-0128d3e2df1f
• Taxonomy: Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols
• IUPAC Name: methyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate
• InChI: InChI=1S/C15H20BrN3O5S2/c1-24-15(22)18-5-7-26-25-6-4-17-14(21)12(19-23)9-10-2-3-13(20)11(16)8-10/h2-3,8,20,23H,4-7,9H2,1H3,(H,17,21)(H,18,22)/b19-12+
• InChI Key: QBAGBBYBQAYFBT-XDHOZWIPSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀BrN₃O₅S₂
• Molecular Weight: 466.40 g/mol
• Exact Mass: 465.00278 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

• CHEMBL343476

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8846	88.46%
Caco-2	-	0.8223	82.23%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7743	77.43%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8856	88.56%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5121	51.21%
P-glycoprotein inhibitior	-	0.6803	68.03%
P-glycoprotein substrate	-	0.6840	68.40%
CYP3A4 substrate	+	0.5557	55.57%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8282	82.82%
CYP3A4 inhibition	-	0.6565	65.65%
CYP2C9 inhibition	-	0.6831	68.31%
CYP2C19 inhibition	-	0.6008	60.08%
CYP2D6 inhibition	-	0.8351	83.51%
CYP1A2 inhibition	-	0.6195	61.95%
CYP2C8 inhibition	-	0.5642	56.42%
CYP inhibitory promiscuity	-	0.7773	77.73%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.5731	57.31%
Carcinogenicity (trinary)	Non-required	0.5743	57.43%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.9460	94.60%
Skin irritation	-	0.7577	75.77%
Skin corrosion	-	0.9196	91.96%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6514	65.14%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.8263	82.63%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7652	76.52%
Acute Oral Toxicity (c)	III	0.5768	57.68%
Estrogen receptor binding	+	0.5950	59.50%
Androgen receptor binding	+	0.7812	78.12%
Thyroid receptor binding	+	0.8185	81.85%
Glucocorticoid receptor binding	+	0.5846	58.46%
Aromatase binding	+	0.5699	56.99%
PPAR gamma	+	0.7591	75.91%
Honey bee toxicity	-	0.8018	80.18%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9755	97.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.81%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.72%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.83%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.89%	94.45%
CHEMBL4208	P20618	Proteasome component C5	89.71%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.84%	90.24%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.32%	92.88%
CHEMBL2535	P11166	Glucose transporter	86.32%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.97%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.70%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.58%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.56%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.14%	95.56%
CHEMBL3959	P16083	Quinone reductase 2	82.12%	89.49%
CHEMBL3401	O75469	Pregnane X receptor	81.32%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21581855
• LOTUS: LTS0185187
• wikiData: Q105217703