Asperochrin E

Details

• Internal ID: 580cf753-5b8b-4f60-9d81-f038fcce68b2
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one
• SMILES (Canonical): CC1C2C(CC(O2)(C(C)O)O)C(=O)O1
• SMILES (Isomeric): C[C@@H]1[C@H]2[C@H](C[C@@](O2)(C(C)O)O)C(=O)O1
• InChI: InChI=1S/C9H14O5/c1-4-7-6(8(11)13-4)3-9(12,14-7)5(2)10/h4-7,10,12H,3H2,1-2H3/t4-,5?,6+,7+,9-/m1/s1
• InChI Key: OSHDOVSHADANKN-VTAYRQLJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₅
• Molecular Weight: 202.20 g/mol
• Exact Mass: 202.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.59
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9248	92.48%
Caco-2	-	0.8645	86.45%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5624	56.24%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9392	93.92%
OATP1B3 inhibitior	+	0.9111	91.11%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9824	98.24%
P-glycoprotein inhibitior	-	0.9683	96.83%
P-glycoprotein substrate	-	0.8722	87.22%
CYP3A4 substrate	-	0.5317	53.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8628	86.28%
CYP3A4 inhibition	-	0.8955	89.55%
CYP2C9 inhibition	-	0.9635	96.35%
CYP2C19 inhibition	-	0.9435	94.35%
CYP2D6 inhibition	-	0.9577	95.77%
CYP1A2 inhibition	-	0.8732	87.32%
CYP2C8 inhibition	-	0.9889	98.89%
CYP inhibitory promiscuity	-	0.9931	99.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5807	58.07%
Eye corrosion	-	0.9556	95.56%
Eye irritation	-	0.8789	87.89%
Skin irritation	-	0.6630	66.30%
Skin corrosion	-	0.8175	81.75%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8849	88.49%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6449	64.49%
skin sensitisation	-	0.8422	84.22%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6313	63.13%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5558	55.58%
Acute Oral Toxicity (c)	III	0.5334	53.34%
Estrogen receptor binding	-	0.5704	57.04%
Androgen receptor binding	-	0.6179	61.79%
Thyroid receptor binding	-	0.6432	64.32%
Glucocorticoid receptor binding	-	0.6091	60.91%
Aromatase binding	-	0.8588	85.88%
PPAR gamma	-	0.7694	76.94%
Honey bee toxicity	-	0.8826	88.26%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.6816	68.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.54%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.81%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.01%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.77%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.75%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.57%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.96%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.23%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.56%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.90%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.32%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682591
• LOTUS: LTS0145938
• wikiData: Q105198890