Asperochrin B

Details

• Internal ID: 7b41e170-925c-4ad0-b274-50750007dca5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2S)-4-[(3S)-3-hydroxy-2-oxobutyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CC1C=C(C(=O)O1)CC(=O)C(C)O
• SMILES (Isomeric): C[C@H]1C=C(C(=O)O1)CC(=O)[C@H](C)O
• InChI: InChI=1S/C9H12O4/c1-5-3-7(9(12)13-5)4-8(11)6(2)10/h3,5-6,10H,4H2,1-2H3/t5-,6-/m0/s1
• InChI Key: XFFVATGTKQPOOV-WDSKDSINSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₄
• Molecular Weight: 184.19 g/mol
• Exact Mass: 184.07355886 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.20
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9687	96.87%
Caco-2	-	0.7172	71.72%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7527	75.27%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.8615	86.15%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9570	95.70%
P-glycoprotein inhibitior	-	0.9713	97.13%
P-glycoprotein substrate	-	0.9451	94.51%
CYP3A4 substrate	-	0.5907	59.07%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8898	88.98%
CYP3A4 inhibition	-	0.9380	93.80%
CYP2C9 inhibition	-	0.8949	89.49%
CYP2C19 inhibition	-	0.8642	86.42%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.8445	84.45%
CYP2C8 inhibition	-	0.9793	97.93%
CYP inhibitory promiscuity	-	0.9061	90.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9335	93.35%
Carcinogenicity (trinary)	Non-required	0.5641	56.41%
Eye corrosion	-	0.9295	92.95%
Eye irritation	+	0.7685	76.85%
Skin irritation	-	0.5168	51.68%
Skin corrosion	-	0.8150	81.50%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7004	70.04%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.5092	50.92%
skin sensitisation	-	0.6497	64.97%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6864	68.64%
Acute Oral Toxicity (c)	III	0.5820	58.20%
Estrogen receptor binding	-	0.8441	84.41%
Androgen receptor binding	-	0.7582	75.82%
Thyroid receptor binding	-	0.7933	79.33%
Glucocorticoid receptor binding	-	0.6663	66.63%
Aromatase binding	-	0.9294	92.94%
PPAR gamma	-	0.9088	90.88%
Honey bee toxicity	-	0.9374	93.74%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.8672	86.72%

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	96.56%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.78%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.90%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.44%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	82.77%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122206500
• LOTUS: LTS0262496
• wikiData: Q77495598