Aspersclerotiorone C

Details

• Internal ID: 6d4bd3c3-b4db-4dfd-be42-f56d15da86b8
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1S,2R,3R,5S,6S,7R)-3-hydroxy-4'-methoxy-2,6,7-trimethylspiro[4,8-dioxatricyclo[4.2.1.03,7]nonane-5,5'-furan]-2'-one
• InChI: InChI=1S/C14H18O6/c1-7-8-6-11(2)12(3,18-8)13(7,16)20-14(11)9(17-4)5-10(15)19-14/h5,7-8,16H,6H2,1-4H3/t7-,8+,11+,12-,13-,14+/m1/s1
• InChI Key: NELMFCIXSYFKGN-NZXXFSKESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₆
• Molecular Weight: 282.29 g/mol
• Exact Mass: 282.11033829 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.69
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9771	97.71%
Caco-2	+	0.5929	59.29%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5295	52.95%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8914	89.14%
OATP1B3 inhibitior	+	0.8506	85.06%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8759	87.59%
P-glycoprotein inhibitior	-	0.8523	85.23%
P-glycoprotein substrate	-	0.7261	72.61%
CYP3A4 substrate	+	0.6078	60.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.7609	76.09%
CYP2C9 inhibition	-	0.9244	92.44%
CYP2C19 inhibition	-	0.8493	84.93%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	-	0.7301	73.01%
CYP2C8 inhibition	-	0.8392	83.92%
CYP inhibitory promiscuity	-	0.8718	87.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.3982	39.82%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.8578	85.78%
Skin irritation	-	0.6097	60.97%
Skin corrosion	-	0.9006	90.06%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7932	79.32%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.7048	70.48%
skin sensitisation	-	0.7695	76.95%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6806	68.06%
Acute Oral Toxicity (c)	II	0.3358	33.58%
Estrogen receptor binding	+	0.7182	71.82%
Androgen receptor binding	+	0.7431	74.31%
Thyroid receptor binding	+	0.5656	56.56%
Glucocorticoid receptor binding	-	0.5484	54.84%
Aromatase binding	-	0.5053	50.53%
PPAR gamma	+	0.6384	63.84%
Honey bee toxicity	-	0.8334	83.34%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8830	88.30%

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	98.47%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.92%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.93%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.48%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.68%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.83%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.74%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.42%	97.09%
CHEMBL1871	P10275	Androgen Receptor	85.38%	96.43%
CHEMBL2581	P07339	Cathepsin D	85.26%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.68%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	83.63%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.01%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.85%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.70%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.86%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.39%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590804
• LOTUS: LTS0020697
• wikiData: Q105178024