15-Chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,9,15,17-pentaene-2,12-dione

Details

• Internal ID: 30767b0f-79a3-4d31-b1b7-3978a461f1fb
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,9,15,17-pentaene-2,12-dione
• InChI: InChI=1S/C18H19ClO6/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/h2-5,9-11,20,22-23H,6-8H2,1H3
• InChI Key: AAIKDNQBGRZMEM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₉ClO₆
• Molecular Weight: 366.80 g/mol
• Exact Mass: 366.0870160 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.68
• 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	+	0.9564	95.64%
Caco-2	-	0.5584	55.84%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4707	47.07%
OATP2B1 inhibitior	-	0.7216	72.16%
OATP1B1 inhibitior	+	0.8689	86.89%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5573	55.73%
P-glycoprotein inhibitior	-	0.7597	75.97%
P-glycoprotein substrate	-	0.7888	78.88%
CYP3A4 substrate	+	0.6393	63.93%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8623	86.23%
CYP3A4 inhibition	+	0.5087	50.87%
CYP2C9 inhibition	-	0.6372	63.72%
CYP2C19 inhibition	-	0.8990	89.90%
CYP2D6 inhibition	-	0.8603	86.03%
CYP1A2 inhibition	-	0.7930	79.30%
CYP2C8 inhibition	-	0.7151	71.51%
CYP inhibitory promiscuity	-	0.8362	83.62%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7624	76.24%
Carcinogenicity (trinary)	Danger	0.5319	53.19%
Eye corrosion	-	0.9766	97.66%
Eye irritation	-	0.8606	86.06%
Skin irritation	-	0.5780	57.80%
Skin corrosion	-	0.8768	87.68%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6690	66.90%
Micronuclear	+	0.6301	63.01%
Hepatotoxicity	+	0.6428	64.28%
skin sensitisation	-	0.6371	63.71%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	II	0.3480	34.80%
Estrogen receptor binding	+	0.8266	82.66%
Androgen receptor binding	+	0.7773	77.73%
Thyroid receptor binding	-	0.6456	64.56%
Glucocorticoid receptor binding	+	0.8077	80.77%
Aromatase binding	+	0.6728	67.28%
PPAR gamma	+	0.7121	71.21%
Honey bee toxicity	-	0.6855	68.55%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9861	98.61%

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	99.42%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.55%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	94.31%	91.49%
CHEMBL2581	P07339	Cathepsin D	92.41%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.28%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.19%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.74%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.13%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.36%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.09%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.36%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74820813
• LOTUS: LTS0204882
• wikiData: Q103815952