Cytochalasin Z15

Details

• Internal ID: 36a02ced-56b2-4445-9590-6a6cfdab6a5f
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: (3S,3aS,6S,7S,7aS)-3-benzyl-6,7a-dihydroxy-7-[(E,4S,5R)-5-hydroxy-4-methyl-6-oxohept-1-enyl]-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-1-one
• InChI: InChI=1S/C25H33NO5/c1-14(22(28)17(4)27)9-8-12-19-23(29)16(3)15(2)21-20(26-24(30)25(19,21)31)13-18-10-6-5-7-11-18/h5-8,10-12,14,19-23,28-29,31H,9,13H2,1-4H3,(H,26,30)/b12-8+/t14-,19-,20-,21-,22+,23+,25+/m0/s1
• InChI Key: RQWVQCYJRCZFED-LYRHPEFXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₃NO₅
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.23587315 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• CHEMBL460271

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9640	96.40%
Caco-2	-	0.6780	67.80%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.5163	51.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8764	87.64%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9178	91.78%
P-glycoprotein inhibitior	-	0.5581	55.81%
P-glycoprotein substrate	+	0.5315	53.15%
CYP3A4 substrate	+	0.6182	61.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8280	82.80%
CYP3A4 inhibition	-	0.9367	93.67%
CYP2C9 inhibition	-	0.7714	77.14%
CYP2C19 inhibition	-	0.7865	78.65%
CYP2D6 inhibition	-	0.9008	90.08%
CYP1A2 inhibition	-	0.8602	86.02%
CYP2C8 inhibition	+	0.4475	44.75%
CYP inhibitory promiscuity	+	0.6018	60.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4827	48.27%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9812	98.12%
Skin irritation	-	0.7576	75.76%
Skin corrosion	-	0.9325	93.25%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5072	50.72%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5804	58.04%
skin sensitisation	-	0.8373	83.73%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8864	88.64%
Acute Oral Toxicity (c)	III	0.3396	33.96%
Estrogen receptor binding	+	0.7694	76.94%
Androgen receptor binding	+	0.5681	56.81%
Thyroid receptor binding	+	0.6063	60.63%
Glucocorticoid receptor binding	+	0.7481	74.81%
Aromatase binding	+	0.6421	64.21%
PPAR gamma	+	0.6586	65.86%
Honey bee toxicity	-	0.7919	79.19%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8689	86.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.43%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.45%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.45%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.26%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.10%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.07%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.51%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	88.25%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.76%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.40%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.28%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.76%	89.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.25%	97.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24970445
• LOTUS: LTS0138128
• wikiData: Q77567222