Cristatumin D

Details

• Internal ID: 330fd37f-12fd-4a83-bb65-971e39b7a3bf
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: methyl (Z)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-(oxamoylamino)prop-2-enoate
• SMILES (Canonical): CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C=C(C(=O)OC)NC(=O)C(=O)N
• SMILES (Isomeric): CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C(/C(=O)OC)\NC(=O)C(=O)N
• InChI: InChI=1S/C19H21N3O4/c1-5-19(2,3)15-12(11-8-6-7-9-13(11)21-15)10-14(18(25)26-4)22-17(24)16(20)23/h5-10,21H,1H2,2-4H3,(H2,20,23)(H,22,24)/b14-10-
• InChI Key: WMAYXXXLOKRQKS-UVTDQMKNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₁N₃O₄
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.15320616 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• CHEMBL2048728

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9462	94.62%
Caco-2	-	0.5572	55.72%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4666	46.66%
OATP2B1 inhibitior	-	0.7164	71.64%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.7481	74.81%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7310	73.10%
P-glycoprotein inhibitior	-	0.4736	47.36%
P-glycoprotein substrate	-	0.5733	57.33%
CYP3A4 substrate	+	0.6186	61.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8757	87.57%
CYP3A4 inhibition	+	0.7098	70.98%
CYP2C9 inhibition	-	0.5473	54.73%
CYP2C19 inhibition	-	0.5983	59.83%
CYP2D6 inhibition	-	0.8880	88.80%
CYP1A2 inhibition	+	0.5429	54.29%
CYP2C8 inhibition	+	0.6590	65.90%
CYP inhibitory promiscuity	+	0.7183	71.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8443	84.43%
Carcinogenicity (trinary)	Non-required	0.5732	57.32%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9757	97.57%
Skin irritation	-	0.8027	80.27%
Skin corrosion	-	0.9455	94.55%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8145	81.45%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5211	52.11%
skin sensitisation	-	0.8575	85.75%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6034	60.34%
Acute Oral Toxicity (c)	III	0.5493	54.93%
Estrogen receptor binding	+	0.9176	91.76%
Androgen receptor binding	+	0.6486	64.86%
Thyroid receptor binding	+	0.7750	77.50%
Glucocorticoid receptor binding	+	0.7651	76.51%
Aromatase binding	+	0.6711	67.11%
PPAR gamma	+	0.8663	86.63%
Honey bee toxicity	-	0.8250	82.50%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9698	96.98%

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	97.62%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.94%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.99%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.60%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.32%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.23%	94.73%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	87.25%	81.14%
CHEMBL5028	O14672	ADAM10	81.99%	97.50%
CHEMBL2535	P11166	Glucose transporter	81.66%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.62%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 70684150
• LOTUS: LTS0205430
• wikiData: Q77422097