Pochonin M

Details

• Internal ID: 19d5f537-a61d-4b3c-bacb-a92c83d3f64e
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (4R,6R,7E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione
• InChI: InChI=1S/C18H21ClO6/c1-10-7-11(20)5-3-2-4-6-12(21)8-13-16(18(24)25-10)14(22)9-15(23)17(13)19/h3,5,9-11,20,22-23H,2,4,6-8H2,1H3/b5-3+/t10-,11+/m1/s1
• InChI Key: JCDDKPVUVBDMHS-YYMQPOIQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₁ClO₆
• Molecular Weight: 368.80 g/mol
• Exact Mass: 368.1026661 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9454	94.54%
Caco-2	-	0.6444	64.44%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6561	65.61%
OATP2B1 inhibitior	-	0.7195	71.95%
OATP1B1 inhibitior	+	0.8811	88.11%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5362	53.62%
P-glycoprotein inhibitior	-	0.7893	78.93%
P-glycoprotein substrate	-	0.8471	84.71%
CYP3A4 substrate	+	0.6227	62.27%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8623	86.23%
CYP3A4 inhibition	+	0.5941	59.41%
CYP2C9 inhibition	-	0.7263	72.63%
CYP2C19 inhibition	-	0.8339	83.39%
CYP2D6 inhibition	-	0.8818	88.18%
CYP1A2 inhibition	-	0.5963	59.63%
CYP2C8 inhibition	-	0.7005	70.05%
CYP inhibitory promiscuity	-	0.8846	88.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7524	75.24%
Carcinogenicity (trinary)	Non-required	0.4463	44.63%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.8283	82.83%
Skin irritation	-	0.6702	67.02%
Skin corrosion	-	0.9227	92.27%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6772	67.72%
Micronuclear	-	0.7126	71.26%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7254	72.54%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7836	78.36%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6324	63.24%
Acute Oral Toxicity (c)	III	0.3381	33.81%
Estrogen receptor binding	+	0.7472	74.72%
Androgen receptor binding	+	0.6513	65.13%
Thyroid receptor binding	-	0.5826	58.26%
Glucocorticoid receptor binding	+	0.8811	88.11%
Aromatase binding	+	0.5641	56.41%
PPAR gamma	+	0.7637	76.37%
Honey bee toxicity	-	0.8203	82.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9942	99.42%

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	99.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.37%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.94%	91.49%
CHEMBL2581	P07339	Cathepsin D	92.73%	98.95%
CHEMBL4208	P20618	Proteasome component C5	91.50%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.28%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.93%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.76%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	85.21%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.15%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.47%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.47%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.18%	97.09%
CHEMBL2535	P11166	Glucose transporter	80.22%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 42612317
• LOTUS: LTS0144220
• wikiData: Q77496991