Cristatumin A

Details

• Internal ID: da66476d-0657-48eb-8e61-4f65b89bd012
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,6Z)-3-(hydroxymethyl)-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
• InChI: InChI=1S/C19H21N3O3/c1-4-19(2,3)16-12(11-7-5-6-8-13(11)20-16)9-14-17(24)22-15(10-23)18(25)21-14/h4-9,15,20,23H,1,10H2,2-3H3,(H,21,25)(H,22,24)/b14-9-/t15-/m0/s1
• InChI Key: QIODLACTMHCZRD-MZLJFPOFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₁N₃O₃
• Molecular Weight: 339.40 g/mol
• Exact Mass: 339.15829154 g/mol
• Topological Polar Surface Area (TPSA): 94.20 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 3
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• CHEMBL2048726

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	-	0.8166	81.66%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7778	77.78%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8421	84.21%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8899	88.99%
BSEP inhibitior	+	0.8303	83.03%
P-glycoprotein inhibitior	-	0.6937	69.37%
P-glycoprotein substrate	-	0.5812	58.12%
CYP3A4 substrate	+	0.6159	61.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.8340	83.40%
CYP2C9 inhibition	-	0.7306	73.06%
CYP2C19 inhibition	-	0.7232	72.32%
CYP2D6 inhibition	-	0.8638	86.38%
CYP1A2 inhibition	-	0.5979	59.79%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.6000	60.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6471	64.71%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9768	97.68%
Skin irritation	-	0.7929	79.29%
Skin corrosion	-	0.9333	93.33%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5426	54.26%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6210	62.10%
skin sensitisation	-	0.8319	83.19%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4834	48.34%
Acute Oral Toxicity (c)	III	0.5794	57.94%
Estrogen receptor binding	+	0.8868	88.68%
Androgen receptor binding	+	0.7179	71.79%
Thyroid receptor binding	+	0.6533	65.33%
Glucocorticoid receptor binding	+	0.8138	81.38%
Aromatase binding	+	0.7643	76.43%
PPAR gamma	+	0.9451	94.51%
Honey bee toxicity	-	0.8237	82.37%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8065	80.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.55%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.40%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	95.35%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.65%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.27%	88.56%
CHEMBL3524	P56524	Histone deacetylase 4	90.96%	92.97%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.25%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.50%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.41%	99.23%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.36%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.07%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	82.69%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.05%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 70682034
• LOTUS: LTS0186161
• wikiData: Q77502213