Pochonin I

Details

• Internal ID: b773b53c-a8ab-4518-8b6a-d12e4ed8d8dd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (7R)-1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione
• InChI: InChI=1S/C18H15ClO5/c1-9-6-10-4-2-3-5-11(10)13(20)7-12-16(18(23)24-9)14(21)8-15(22)17(12)19/h2-5,8-9,21-22H,6-7H2,1H3/t9-/m1/s1
• InChI Key: XQFBITSYAUZTRB-SECBINFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₅ClO₅
• Molecular Weight: 346.80 g/mol
• Exact Mass: 346.0608013 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9301	93.01%
Caco-2	-	0.5236	52.36%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5642	56.42%
OATP2B1 inhibitior	-	0.7216	72.16%
OATP1B1 inhibitior	+	0.8544	85.44%
OATP1B3 inhibitior	+	0.9210	92.10%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5885	58.85%
P-glycoprotein inhibitior	-	0.8701	87.01%
P-glycoprotein substrate	-	0.7703	77.03%
CYP3A4 substrate	+	0.6115	61.15%
CYP2C9 substrate	+	0.8166	81.66%
CYP2D6 substrate	-	0.8636	86.36%
CYP3A4 inhibition	-	0.6107	61.07%
CYP2C9 inhibition	+	0.6012	60.12%
CYP2C19 inhibition	-	0.8656	86.56%
CYP2D6 inhibition	-	0.8576	85.76%
CYP1A2 inhibition	-	0.6119	61.19%
CYP2C8 inhibition	-	0.8237	82.37%
CYP inhibitory promiscuity	-	0.7497	74.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7823	78.23%
Carcinogenicity (trinary)	Non-required	0.4212	42.12%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.7223	72.23%
Skin irritation	-	0.6546	65.46%
Skin corrosion	-	0.9165	91.65%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5201	52.01%
Micronuclear	+	0.5874	58.74%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8159	81.59%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5466	54.66%
Acute Oral Toxicity (c)	II	0.4436	44.36%
Estrogen receptor binding	+	0.8251	82.51%
Androgen receptor binding	+	0.7349	73.49%
Thyroid receptor binding	-	0.5272	52.72%
Glucocorticoid receptor binding	+	0.7499	74.99%
Aromatase binding	+	0.5322	53.22%
PPAR gamma	+	0.7426	74.26%
Honey bee toxicity	-	0.8256	82.56%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9968	99.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.27%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.41%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.98%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.54%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	90.42%	95.62%
CHEMBL3401	O75469	Pregnane X receptor	90.17%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.01%	86.33%
CHEMBL2056	P21728	Dopamine D1 receptor	87.40%	91.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.90%	96.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.83%	85.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.10%	96.21%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.03%	82.69%
CHEMBL2535	P11166	Glucose transporter	83.62%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.41%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.66%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.91%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102035231
• LOTUS: LTS0045037
• wikiData: Q77502121