Decaspirone C

Details

• Internal ID: 63524c74-a5d2-4c3a-84cd-47961eea0188
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (4'aS,5'R,8'S,8'aS)-5',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-4a,5,6,7,8,8a-hexahydronaphthalene]-1'-one
• InChI: InChI=1S/C20H18O5/c21-12-7-8-14(23)19-18(12)13(22)9-10-20(19)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-6,9-10,12,14,18-19,21,23H,7-8H2/t12-,14+,18-,19+/m0/s1
• InChI Key: GNGBJYHHQABICI-JUUKFZBDSA-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): 76.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL465142

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9553	95.53%
Caco-2	-	0.6725	67.25%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7704	77.04%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9360	93.60%
OATP1B3 inhibitior	+	0.9342	93.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5146	51.46%
P-glycoprotein inhibitior	-	0.6664	66.64%
P-glycoprotein substrate	-	0.8430	84.30%
CYP3A4 substrate	+	0.5307	53.07%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.8155	81.55%
CYP3A4 inhibition	-	0.5684	56.84%
CYP2C9 inhibition	-	0.9061	90.61%
CYP2C19 inhibition	-	0.8189	81.89%
CYP2D6 inhibition	-	0.8948	89.48%
CYP1A2 inhibition	-	0.8486	84.86%
CYP2C8 inhibition	-	0.7236	72.36%
CYP inhibitory promiscuity	-	0.9431	94.31%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4098	40.98%
Eye corrosion	-	0.9805	98.05%
Eye irritation	-	0.9293	92.93%
Skin irritation	-	0.6412	64.12%
Skin corrosion	-	0.9534	95.34%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5141	51.41%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.7356	73.56%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7610	76.10%
Acute Oral Toxicity (c)	III	0.5364	53.64%
Estrogen receptor binding	+	0.8167	81.67%
Androgen receptor binding	+	0.6972	69.72%
Thyroid receptor binding	+	0.5345	53.45%
Glucocorticoid receptor binding	+	0.5501	55.01%
Aromatase binding	+	0.6901	69.01%
PPAR gamma	+	0.7701	77.01%
Honey bee toxicity	-	0.9043	90.43%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.7763	77.63%

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	98.57%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.54%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.08%	99.23%
CHEMBL2581	P07339	Cathepsin D	90.43%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.34%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	86.92%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.28%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.50%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.31%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.94%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.78%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.98%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.32%	94.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.31%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.18%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16099376
• LOTUS: LTS0199433
• wikiData: Q105012417