Neocytochalasin

Details

• Internal ID: b4848212-8cc7-4cdd-8d95-d2d98cf39784
• Taxonomy: Alkaloids and derivatives > Cytochalasans
• IUPAC Name: (1S,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione
• InChI: InChI=1S/C28H35NO3/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)26(17)31/h5-8,10-12,15,17-18,20,22-23,25H,9,13-14,16H2,1-4H3,(H,29,32)/b12-8+/t17-,18-,20+,22-,23-,25-,28+/m0/s1
• InChI Key: XXCJVNMYGXUDBR-KAFGVYIRSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₅NO₃
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.26169398 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.69
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5512	55.12%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5412	54.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8911	89.11%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.9793	97.93%
P-glycoprotein inhibitior	+	0.7114	71.14%
P-glycoprotein substrate	+	0.5563	55.63%
CYP3A4 substrate	+	0.6447	64.47%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.8214	82.14%
CYP3A4 inhibition	-	0.5726	57.26%
CYP2C9 inhibition	-	0.5069	50.69%
CYP2C19 inhibition	+	0.6473	64.73%
CYP2D6 inhibition	-	0.8532	85.32%
CYP1A2 inhibition	-	0.5580	55.80%
CYP2C8 inhibition	+	0.5305	53.05%
CYP inhibitory promiscuity	+	0.7651	76.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4854	48.54%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9874	98.74%
Skin irritation	-	0.7403	74.03%
Skin corrosion	-	0.8997	89.97%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7591	75.91%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.6159	61.59%
skin sensitisation	-	0.8424	84.24%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6630	66.30%
Acute Oral Toxicity (c)	III	0.5445	54.45%
Estrogen receptor binding	+	0.7332	73.32%
Androgen receptor binding	+	0.7089	70.89%
Thyroid receptor binding	+	0.6475	64.75%
Glucocorticoid receptor binding	+	0.8138	81.38%
Aromatase binding	+	0.5929	59.29%
PPAR gamma	+	0.7174	71.74%
Honey bee toxicity	-	0.8238	82.38%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9100	91.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.99%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.44%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.76%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.74%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.96%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.31%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.30%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	83.98%	90.17%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.67%	96.25%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.95%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.89%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53260220
• LOTUS: LTS0156811
• wikiData: Q77420032