CID 139588291

Details

• Internal ID: 7fdff6a4-a401-489f-af20-da793128d75d
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 15,17-dibromo-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
• InChI: InChI=1S/C19H22Br2O7/c1-9-5-3-7-11(22)16(24)12(23)8-4-6-10-13(19(26)28-9)17(25)15(21)18(27-2)14(10)20/h3-4,6-7,9,11-12,16,22-25H,5,8H2,1-2H3
• InChI Key: JZBCFYFXBXJTKB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂Br₂O₇
• Molecular Weight: 522.20 g/mol
• Exact Mass: 521.97118 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.92
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9160	91.60%
Caco-2	-	0.7550	75.50%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.3946	39.46%
OATP2B1 inhibitior	-	0.5739	57.39%
OATP1B1 inhibitior	+	0.8517	85.17%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7426	74.26%
P-glycoprotein inhibitior	-	0.7232	72.32%
P-glycoprotein substrate	-	0.8146	81.46%
CYP3A4 substrate	+	0.6355	63.55%
CYP2C9 substrate	-	0.5904	59.04%
CYP2D6 substrate	-	0.8248	82.48%
CYP3A4 inhibition	+	0.5405	54.05%
CYP2C9 inhibition	-	0.8592	85.92%
CYP2C19 inhibition	-	0.8876	88.76%
CYP2D6 inhibition	-	0.8193	81.93%
CYP1A2 inhibition	-	0.7815	78.15%
CYP2C8 inhibition	-	0.7681	76.81%
CYP inhibitory promiscuity	-	0.8318	83.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8504	85.04%
Carcinogenicity (trinary)	Danger	0.4978	49.78%
Eye corrosion	-	0.9747	97.47%
Eye irritation	-	0.8793	87.93%
Skin irritation	-	0.6969	69.69%
Skin corrosion	-	0.9355	93.55%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6307	63.07%
Hepatotoxicity	+	0.6929	69.29%
skin sensitisation	-	0.7543	75.43%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7480	74.80%
Acute Oral Toxicity (c)	III	0.3983	39.83%
Estrogen receptor binding	+	0.7154	71.54%
Androgen receptor binding	+	0.5311	53.11%
Thyroid receptor binding	-	0.6179	61.79%
Glucocorticoid receptor binding	+	0.7276	72.76%
Aromatase binding	-	0.4836	48.36%
PPAR gamma	+	0.5875	58.75%
Honey bee toxicity	-	0.8259	82.59%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9725	97.25%

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	99.21%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.60%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.67%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.75%	91.07%
CHEMBL2581	P07339	Cathepsin D	88.56%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.41%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.32%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.95%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.39%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.78%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.37%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.48%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	81.44%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.38%	96.09%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.86%	82.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.42%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588291
• LOTUS: LTS0185783
• wikiData: Q104170020