Pleurospiroketal D

Details

• Internal ID: ad8b77f1-2f1c-430d-9657-880ee8d5c19c
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (2S,6S,7R,7aS)-6,7-dihydroxy-3,5',5',6-tetramethylspiro[4,5,7,7a-tetrahydro-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/h11-12,17-18H,5-7H2,1-4H3/t11-,12+,14-,15-/m0/s1
• InChI Key: BPSGHORSQHEDJO-NEBZKDRISA-N
• Popularity: 2 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: -0.70
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• (2S,6S,7R,7aS)-6,7-dihydroxy-3,5',5',6-tetramethylspiro(4,5,7,7a-tetrahydro-1-benzofuran-2,2'-oxolane)-3'-one
• (2S,6S,7R,7aS)-6,7-dihydroxy-3,5',5',6-tetramethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-2,2'-oxolane]-3'-one
• RefChem:174888
• CHEBI:211507
• (2S,6S,7R,7aS)-6,7-dihydroxy-3,5',5',6-tetramethylspiro[4,5,7,7a-tetrahydro-1-benzouran-2,2'-oxolane]-3'-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9795	97.95%
Caco-2	+	0.6275	62.75%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7312	73.12%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9544	95.44%
OATP1B3 inhibitior	+	0.9139	91.39%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7571	75.71%
BSEP inhibitior	-	0.8861	88.61%
P-glycoprotein inhibitior	-	0.8189	81.89%
P-glycoprotein substrate	-	0.9006	90.06%
CYP3A4 substrate	+	0.6099	60.99%
CYP2C9 substrate	-	0.8136	81.36%
CYP2D6 substrate	-	0.8227	82.27%
CYP3A4 inhibition	-	0.8082	80.82%
CYP2C9 inhibition	-	0.7957	79.57%
CYP2C19 inhibition	-	0.8494	84.94%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.6814	68.14%
CYP2C8 inhibition	-	0.9156	91.56%
CYP inhibitory promiscuity	-	0.9218	92.18%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.3876	38.76%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.8558	85.58%
Skin irritation	+	0.5848	58.48%
Skin corrosion	-	0.8325	83.25%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6348	63.48%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5414	54.14%
skin sensitisation	-	0.7566	75.66%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6356	63.56%
Acute Oral Toxicity (c)	III	0.4330	43.30%
Estrogen receptor binding	-	0.6258	62.58%
Androgen receptor binding	-	0.5219	52.19%
Thyroid receptor binding	+	0.6707	67.07%
Glucocorticoid receptor binding	+	0.6072	60.72%
Aromatase binding	-	0.6022	60.22%
PPAR gamma	-	0.6348	63.48%
Honey bee toxicity	-	0.8675	86.75%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9258	92.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.50%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.61%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.97%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.98%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.89%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.41%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.88%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.85%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	81.69%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.48%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.35%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.24%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102190750
• LOTUS: LTS0056311
• wikiData: Q77521123