Asperchalasin F

Details

• Internal ID: 05a246a2-b8ba-4e7a-a429-d246c9b50a13
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: (3S,3aR,4S,5R)-3-benzyl-4,5-dimethyl-7-[(4S)-4-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]pent-1-enyl]-3,3a,4,5-tetrahydro-2H-isoindole-1,6-dione
• InChI: InChI=1S/C27H31NO4/c1-15(26-16(2)13-22(29)32-26)9-8-12-20-24-23(17(3)18(4)25(20)30)21(28-27(24)31)14-19-10-6-5-7-11-19/h5-8,10-13,15,17-18,21,23,26H,9,14H2,1-4H3,(H,28,31)/t15-,17+,18+,21-,23-,26+/m0/s1
• InChI Key: RXAJKSACXWCNBY-SEFXABJTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₁NO₄
• Molecular Weight: 433.50 g/mol
• Exact Mass: 433.22530847 g/mol
• Topological Polar Surface Area (TPSA): 72.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	-	0.5418	54.18%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Plasma membrane	0.5397	53.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8381	83.81%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9537	95.37%
P-glycoprotein inhibitior	+	0.8651	86.51%
P-glycoprotein substrate	+	0.6008	60.08%
CYP3A4 substrate	+	0.6175	61.75%
CYP2C9 substrate	-	0.8199	81.99%
CYP2D6 substrate	-	0.8934	89.34%
CYP3A4 inhibition	-	0.6781	67.81%
CYP2C9 inhibition	+	0.5371	53.71%
CYP2C19 inhibition	-	0.6139	61.39%
CYP2D6 inhibition	-	0.8600	86.00%
CYP1A2 inhibition	-	0.5708	57.08%
CYP2C8 inhibition	-	0.6057	60.57%
CYP inhibitory promiscuity	+	0.6627	66.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Danger	0.5476	54.76%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9657	96.57%
Skin irritation	-	0.7420	74.20%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9038	90.38%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6392	63.92%
skin sensitisation	-	0.8202	82.02%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5705	57.05%
Acute Oral Toxicity (c)	III	0.5646	56.46%
Estrogen receptor binding	+	0.7094	70.94%
Androgen receptor binding	+	0.7182	71.82%
Thyroid receptor binding	+	0.5550	55.50%
Glucocorticoid receptor binding	+	0.6207	62.07%
Aromatase binding	+	0.5661	56.61%
PPAR gamma	+	0.6386	63.86%
Honey bee toxicity	-	0.8093	80.93%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9628	96.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.48%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.91%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.82%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.24%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.93%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.92%	95.50%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	83.50%	95.48%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.16%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.48%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	80.61%	90.17%
CHEMBL240	Q12809	HERG	80.06%	89.76%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683302
• LOTUS: LTS0055991
• wikiData: Q105246872