Cyclopiamide D

Details

• Internal ID: 2ebe4302-a4c8-4e68-b065-a267cd8df07a
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: 5,5-dimethyl-4-(3-oxobutanoyl)-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9,11-pentaene-3,14-dione
• InChI: InChI=1S/C19H16N2O4/c1-9(22)7-13(23)21-18(25)15-11(19(21,2)3)8-10-5-4-6-12-14(10)16(15)17(24)20-12/h4-6,8H,7H2,1-3H3,(H,20,24)
• InChI Key: DKLOFYOFNDFQIQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆N₂O₄
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.11100700 g/mol
• Topological Polar Surface Area (TPSA): 83.60 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 4
• 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	+	0.9741	97.41%
Caco-2	+	0.7101	71.01%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6952	69.52%
OATP2B1 inhibitior	-	0.7150	71.50%
OATP1B1 inhibitior	+	0.8816	88.16%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7566	75.66%
BSEP inhibitior	+	0.8286	82.86%
P-glycoprotein inhibitior	-	0.6868	68.68%
P-glycoprotein substrate	-	0.5706	57.06%
CYP3A4 substrate	+	0.5850	58.50%
CYP2C9 substrate	-	0.6062	60.62%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.7546	75.46%
CYP2C9 inhibition	-	0.5411	54.11%
CYP2C19 inhibition	+	0.5117	51.17%
CYP2D6 inhibition	-	0.8600	86.00%
CYP1A2 inhibition	-	0.5213	52.13%
CYP2C8 inhibition	-	0.6421	64.21%
CYP inhibitory promiscuity	+	0.5939	59.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5055	50.55%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9738	97.38%
Skin irritation	-	0.8341	83.41%
Skin corrosion	-	0.9189	91.89%
Ames mutagenesis	+	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7283	72.83%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6283	62.83%
skin sensitisation	-	0.8892	88.92%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5956	59.56%
Acute Oral Toxicity (c)	III	0.5752	57.52%
Estrogen receptor binding	+	0.6250	62.50%
Androgen receptor binding	+	0.7739	77.39%
Thyroid receptor binding	-	0.5170	51.70%
Glucocorticoid receptor binding	+	0.7015	70.15%
Aromatase binding	-	0.5116	51.16%
PPAR gamma	+	0.6680	66.80%
Honey bee toxicity	-	0.9231	92.31%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9194	91.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.71%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.51%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.45%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.34%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.58%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.40%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.35%	93.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.56%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.53%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.21%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	83.94%	94.73%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.96%	91.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.85%	99.23%
CHEMBL4208	P20618	Proteasome component C5	80.93%	90.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.44%	96.39%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122218854
• LOTUS: LTS0032781
• wikiData: Q77516038