CID 139586502

Details

• Internal ID: 9694eb7d-4a27-4922-bf01-c8ee046c07b6
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues > Zearalenones
• IUPAC Name: (6Z,9S,10S)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
• InChI: InChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3,7,9-11,15,18,21-23H,4-6,8H2,1-2H3/b7-3-/t11?,15-,18+/m0/s1
• InChI Key: QXPNJMHRUZCEAP-MKICMPBKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₇
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.15220310 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEBI:223478
• (6Z,9S,10S)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8967	89.67%
Caco-2	-	0.6316	63.16%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6197	61.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8886	88.86%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8821	88.21%
BSEP inhibitior	-	0.5147	51.47%
P-glycoprotein inhibitior	-	0.6951	69.51%
P-glycoprotein substrate	-	0.8820	88.20%
CYP3A4 substrate	+	0.6132	61.32%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8578	85.78%
CYP3A4 inhibition	-	0.7747	77.47%
CYP2C9 inhibition	-	0.8953	89.53%
CYP2C19 inhibition	-	0.8470	84.70%
CYP2D6 inhibition	-	0.9052	90.52%
CYP1A2 inhibition	+	0.5209	52.09%
CYP2C8 inhibition	-	0.7554	75.54%
CYP inhibitory promiscuity	-	0.9759	97.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Non-required	0.5980	59.80%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.9415	94.15%
Skin irritation	-	0.7057	70.57%
Skin corrosion	-	0.8975	89.75%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4578	45.78%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5659	56.59%
skin sensitisation	-	0.7872	78.72%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.5554	55.54%
Acute Oral Toxicity (c)	III	0.3219	32.19%
Estrogen receptor binding	+	0.7978	79.78%
Androgen receptor binding	+	0.7172	71.72%
Thyroid receptor binding	-	0.7218	72.18%
Glucocorticoid receptor binding	+	0.7783	77.83%
Aromatase binding	-	0.5319	53.19%
PPAR gamma	+	0.6118	61.18%
Honey bee toxicity	-	0.8845	88.45%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9145	91.45%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	8.16 nM	IC50	via Super-PRED
CHEMBL2171	P52564	Dual specificity mitogen-activated protein kinase kinase 6	388.2 nM	IC50	via Super-PRED
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	2.38 nM	IC50	via Super-PRED
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	125 nM	IC50	via Super-PRED
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	1.59 nM	IC50	via Super-PRED
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	2.9 nM	IC50	via Super-PRED
CHEMBL1955	P35916	Vascular endothelial growth factor receptor 3	0.73 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.94%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.63%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.31%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.78%	93.99%
CHEMBL2581	P07339	Cathepsin D	91.68%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.40%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.08%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.78%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	89.07%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.90%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.75%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.74%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.70%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.59%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.08%	96.38%
CHEMBL226	P30542	Adenosine A1 receptor	86.44%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.76%	96.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.83%	99.18%
CHEMBL340	P08684	Cytochrome P450 3A4	84.77%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.77%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.68%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.62%	92.62%
CHEMBL2535	P11166	Glucose transporter	81.01%	98.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.34%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586502
• LOTUS: LTS0238324
• wikiData: Q105229803