Flosculins A

Details

• Internal ID: f019a1ad-94f3-4767-afdd-351ea127d7b3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: [(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate
• InChI: InChI=1S/C15H13ClO5/c1-3-4-5-6-7-11-13(16)14(18)15(21-11)12(8-9-19-15)20-10(2)17/h7-9,12-14,18H,1-2H3/b11-7+/t12-,13-,14+,15-/m1/s1
• InChI Key: OMTKEJWBQVTEHK-ZLGGFXMGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₃ClO₅
• Molecular Weight: 308.71 g/mol
• Exact Mass: 308.0451512 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• FLOSCULIN A
• CHEMBL452620
• InChI=1/C15H13ClO5/c1-3-4-5-6-7-11-13(16)14(18)15(21-11)12(8-9-19-15)20-10(2)17/h7-9,12-14,18H,1-2H3/b11-7+/t12?,13?,14?,15-/m1/s

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9606	96.06%
Caco-2	-	0.5897	58.97%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6320	63.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.9090	90.90%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4528	45.28%
P-glycoprotein inhibitior	-	0.8533	85.33%
P-glycoprotein substrate	-	0.8258	82.58%
CYP3A4 substrate	+	0.6282	62.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8709	87.09%
CYP3A4 inhibition	-	0.7776	77.76%
CYP2C9 inhibition	-	0.9078	90.78%
CYP2C19 inhibition	-	0.7320	73.20%
CYP2D6 inhibition	-	0.8986	89.86%
CYP1A2 inhibition	-	0.8220	82.20%
CYP2C8 inhibition	-	0.6253	62.53%
CYP inhibitory promiscuity	-	0.7100	71.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7801	78.01%
Carcinogenicity (trinary)	Danger	0.7715	77.15%
Eye corrosion	-	0.9315	93.15%
Eye irritation	-	0.9537	95.37%
Skin irritation	-	0.6517	65.17%
Skin corrosion	-	0.8724	87.24%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5659	56.59%
Micronuclear	-	0.5667	56.67%
Hepatotoxicity	-	0.5019	50.19%
skin sensitisation	-	0.6817	68.17%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.8389	83.89%
Acute Oral Toxicity (c)	III	0.4986	49.86%
Estrogen receptor binding	+	0.7638	76.38%
Androgen receptor binding	+	0.6284	62.84%
Thyroid receptor binding	+	0.7028	70.28%
Glucocorticoid receptor binding	+	0.6674	66.74%
Aromatase binding	+	0.5581	55.81%
PPAR gamma	+	0.7177	71.77%
Honey bee toxicity	-	0.5697	56.97%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9352	93.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.69%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.44%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.32%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.11%	94.08%
CHEMBL221	P23219	Cyclooxygenase-1	81.59%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.51%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%
CHEMBL2581	P07339	Cathepsin D	80.15%	98.95%

Plants that contains it

• Plagius flosculosus

Cross-Links

• PubChem: 11630937
• LOTUS: LTS0119929
• wikiData: Q105194504