Nostoclide II

Details

• Internal ID: 7b96e43a-13aa-4806-ad9d-b461587af963
• Taxonomy: Benzenoids > Phenols > Halophenols > Chlorophenols > O-chlorophenols
• IUPAC Name: (5Z)-3-benzyl-5-[(3-chloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one
• InChI: InChI=1S/C21H19ClO3/c1-13(2)20-16(10-14-6-4-3-5-7-14)21(24)25-19(20)12-15-8-9-18(23)17(22)11-15/h3-9,11-13,23H,10H2,1-2H3/b19-12-
• InChI Key: FJCMKDBQNWQPBT-UNOMPAQXSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₉ClO₃
• Molecular Weight: 354.80 g/mol
• Exact Mass: 354.1022722 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.14
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• Nostoclide 2
• CHEMBL1972163
• DTXSID901047309
• NSC665169
• NSC-665169
• (5Z)-3-benzyl-5-[(3-chloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.7585	75.85%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8709	87.09%
OATP2B1 inhibitior	-	0.7170	71.70%
OATP1B1 inhibitior	+	0.8281	82.81%
OATP1B3 inhibitior	+	0.9097	90.97%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9596	95.96%
P-glycoprotein inhibitior	-	0.6520	65.20%
P-glycoprotein substrate	-	0.9392	93.92%
CYP3A4 substrate	+	0.5339	53.39%
CYP2C9 substrate	+	0.7990	79.90%
CYP2D6 substrate	-	0.8675	86.75%
CYP3A4 inhibition	-	0.5140	51.40%
CYP2C9 inhibition	+	0.8425	84.25%
CYP2C19 inhibition	+	0.7860	78.60%
CYP2D6 inhibition	-	0.8202	82.02%
CYP1A2 inhibition	+	0.6127	61.27%
CYP2C8 inhibition	-	0.6216	62.16%
CYP inhibitory promiscuity	+	0.9513	95.13%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6921	69.21%
Carcinogenicity (trinary)	Danger	0.6494	64.94%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9522	95.22%
Skin irritation	-	0.6895	68.95%
Skin corrosion	-	0.9132	91.32%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6861	68.61%
Micronuclear	-	0.5152	51.52%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.5420	54.20%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6562	65.62%
Acute Oral Toxicity (c)	III	0.6089	60.89%
Estrogen receptor binding	+	0.9058	90.58%
Androgen receptor binding	+	0.8126	81.26%
Thyroid receptor binding	+	0.6109	61.09%
Glucocorticoid receptor binding	+	0.7845	78.45%
Aromatase binding	+	0.7045	70.45%
PPAR gamma	+	0.8132	81.32%
Honey bee toxicity	-	0.8422	84.22%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6573	65.73%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.03%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.45%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	95.59%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.28%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.16%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.51%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.43%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.77%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	86.51%	90.17%
CHEMBL4208	P20618	Proteasome component C5	85.45%	90.00%
CHEMBL3202	P48147	Prolyl endopeptidase	81.25%	90.65%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.15%	95.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5468143
• LOTUS: LTS0239565
• wikiData: Q77518172