Pleurospiroketal A

Details

• Internal ID: ea5e2526-ee1b-4e5e-b920-30a893e00c01
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (2R,3aR,6S,7R,7aS)-6,7-dihydroxy-5',5',6-trimethyl-3-methylidenespiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-2,2'-oxolane]-3'-one
• InChI: InChI=1S/C15H22O5/c1-8-9-5-6-14(4,18)12(17)11(9)19-15(8)10(16)7-13(2,3)20-15/h9,11-12,17-18H,1,5-7H2,2-4H3/t9-,11+,12-,14+,15-/m1/s1
• InChI Key: CGGUBAHKCIBSDD-MYDLQGKQSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL2337990

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9721	97.21%
Caco-2	-	0.5279	52.79%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6781	67.81%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9150	91.50%
OATP1B3 inhibitior	+	0.8621	86.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8321	83.21%
BSEP inhibitior	-	0.9318	93.18%
P-glycoprotein inhibitior	-	0.8496	84.96%
P-glycoprotein substrate	-	0.8849	88.49%
CYP3A4 substrate	+	0.6028	60.28%
CYP2C9 substrate	-	0.8104	81.04%
CYP2D6 substrate	-	0.8284	82.84%
CYP3A4 inhibition	-	0.8214	82.14%
CYP2C9 inhibition	-	0.8367	83.67%
CYP2C19 inhibition	-	0.8220	82.20%
CYP2D6 inhibition	-	0.9178	91.78%
CYP1A2 inhibition	-	0.7766	77.66%
CYP2C8 inhibition	-	0.7616	76.16%
CYP inhibitory promiscuity	-	0.9281	92.81%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4835	48.35%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9770	97.70%
Skin irritation	+	0.5375	53.75%
Skin corrosion	-	0.8393	83.93%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6948	69.48%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5211	52.11%
skin sensitisation	-	0.7159	71.59%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.8070	80.70%
Acute Oral Toxicity (c)	III	0.4182	41.82%
Estrogen receptor binding	-	0.4866	48.66%
Androgen receptor binding	+	0.5737	57.37%
Thyroid receptor binding	+	0.6423	64.23%
Glucocorticoid receptor binding	+	0.7645	76.45%
Aromatase binding	-	0.5310	53.10%
PPAR gamma	-	0.6373	63.73%
Honey bee toxicity	-	0.8413	84.13%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9555	95.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.56%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.89%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.20%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.30%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	88.88%	94.75%
CHEMBL4040	P28482	MAP kinase ERK2	88.09%	83.82%
CHEMBL2581	P07339	Cathepsin D	86.52%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.45%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.22%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.20%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.81%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.77%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.32%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71521863
• LOTUS: LTS0196632
• wikiData: Q104957659