Flosculin B

Details

• Internal ID: 3bc21d97-272c-47c0-879f-a04b7656fc61
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (2E)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene
• InChI: InChI=1S/C14H14O3/c1-3-4-5-6-7-12-8-10-14(16-12)11-9-13(15-2)17-14/h7-8,10,13H,9,11H2,1-2H3/b12-7+
• InChI Key: BACKKBRUFWBBSR-KPKJPENVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.094294304 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEMBL475888

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9728	97.28%
Caco-2	+	0.6990	69.90%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5067	50.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9061	90.61%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8823	88.23%
P-glycoprotein inhibitior	-	0.9585	95.85%
P-glycoprotein substrate	-	0.7943	79.43%
CYP3A4 substrate	+	0.6121	61.21%
CYP2C9 substrate	+	0.5962	59.62%
CYP2D6 substrate	-	0.8191	81.91%
CYP3A4 inhibition	-	0.8344	83.44%
CYP2C9 inhibition	-	0.9201	92.01%
CYP2C19 inhibition	-	0.8226	82.26%
CYP2D6 inhibition	-	0.9257	92.57%
CYP1A2 inhibition	-	0.6482	64.82%
CYP2C8 inhibition	-	0.7050	70.50%
CYP inhibitory promiscuity	-	0.7835	78.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4723	47.23%
Eye corrosion	-	0.8778	87.78%
Eye irritation	-	0.9323	93.23%
Skin irritation	-	0.6110	61.10%
Skin corrosion	-	0.8968	89.68%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5678	56.78%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5485	54.85%
skin sensitisation	-	0.7450	74.50%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4780	47.80%
Acute Oral Toxicity (c)	III	0.6040	60.40%
Estrogen receptor binding	-	0.5449	54.49%
Androgen receptor binding	-	0.5655	56.55%
Thyroid receptor binding	+	0.6440	64.40%
Glucocorticoid receptor binding	+	0.5686	56.86%
Aromatase binding	-	0.5379	53.79%
PPAR gamma	-	0.5052	50.52%
Honey bee toxicity	-	0.7488	74.88%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.5979	59.79%

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	93.71%	96.09%
CHEMBL1871	P10275	Androgen Receptor	92.27%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.43%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.47%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.51%	97.09%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	85.57%	80.96%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.89%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.84%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.76%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.48%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.89%	95.56%

Plants that contains it

• Plagius flosculosus

Cross-Links

• PubChem: 11615555
• LOTUS: LTS0111968
• wikiData: Q104922090