Sparticolin F

Details

• Internal ID: 06a276e9-5be3-4696-96f6-4edb1339fc13
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: methyl 2-[(2S,3aS,6aS)-spiro[2,3,3a,6a-tetrahydrocyclopenta[b]furan-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2-yl]acetate
• InChI: InChI=1S/C20H18O5/c1-22-18(21)11-13-10-14-15(23-13)8-9-20(14)24-16-6-2-4-12-5-3-7-17(25-20)19(12)16/h2-9,13-15H,10-11H2,1H3/t13-,14-,15-/m0/s1
• InChI Key: UZGMLZZZTKLXGC-KKUMJFAQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.11542367 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL4530492

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	+	0.5897	58.97%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6240	62.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8991	89.91%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7716	77.16%
P-glycoprotein inhibitior	-	0.4327	43.27%
P-glycoprotein substrate	-	0.6562	65.62%
CYP3A4 substrate	+	0.6012	60.12%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8219	82.19%
CYP3A4 inhibition	+	0.5344	53.44%
CYP2C9 inhibition	-	0.6025	60.25%
CYP2C19 inhibition	+	0.6872	68.72%
CYP2D6 inhibition	-	0.6762	67.62%
CYP1A2 inhibition	+	0.6515	65.15%
CYP2C8 inhibition	-	0.5620	56.20%
CYP inhibitory promiscuity	+	0.8120	81.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Danger	0.4088	40.88%
Eye corrosion	-	0.9393	93.93%
Eye irritation	-	0.9408	94.08%
Skin irritation	-	0.6700	67.00%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8763	87.63%
Micronuclear	+	0.5001	50.01%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	-	0.6656	66.56%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5641	56.41%
Acute Oral Toxicity (c)	III	0.6195	61.95%
Estrogen receptor binding	+	0.8961	89.61%
Androgen receptor binding	+	0.6160	61.60%
Thyroid receptor binding	+	0.6448	64.48%
Glucocorticoid receptor binding	+	0.7992	79.92%
Aromatase binding	+	0.6733	67.33%
PPAR gamma	+	0.6470	64.70%
Honey bee toxicity	-	0.8718	87.18%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9562	95.62%

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	98.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.29%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	95.97%	89.63%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.88%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.58%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.23%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.61%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.79%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.49%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.13%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.50%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.96%	94.73%
CHEMBL240	Q12809	HERG	83.73%	89.76%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.57%	100.00%
CHEMBL5028	O14672	ADAM10	81.95%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.84%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.51%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721249
• LOTUS: LTS0141667
• wikiData: Q105282186