Maremycin D2

Details

• Internal ID: 5aaa9060-bd99-41cd-9d5f-be17f669cc9f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S)-3-[(1R)-1-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione
• SMILES (Canonical): CC(C1C(=O)NC(=C)C(=O)N1)C2(C3=CC=CC=C3N(C2=O)C)O
• SMILES (Isomeric): C[C@H]([C@H]1C(=O)NC(=C)C(=O)N1)[C@]2(C3=CC=CC=C3N(C2=O)C)O
• InChI: InChI=1S/C16H17N3O4/c1-8(12-14(21)17-9(2)13(20)18-12)16(23)10-6-4-5-7-11(10)19(3)15(16)22/h4-8,12,23H,2H2,1,3H3,(H,17,21)(H,18,20)/t8-,12+,16-/m1/s1
• InChI Key: NTPFTKSDGMODKY-JIYNIHLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₇N₃O₄
• Molecular Weight: 315.32 g/mol
• Exact Mass: 315.12190603 g/mol
• Topological Polar Surface Area (TPSA): 98.70 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.39
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7040	70.40%
Caco-2	+	0.5691	56.91%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6268	62.68%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8804	88.04%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9568	95.68%
BSEP inhibitior	-	0.8070	80.70%
P-glycoprotein inhibitior	-	0.8665	86.65%
P-glycoprotein substrate	-	0.6117	61.17%
CYP3A4 substrate	+	0.5519	55.19%
CYP2C9 substrate	-	0.6037	60.37%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.7855	78.55%
CYP2C9 inhibition	-	0.6671	66.71%
CYP2C19 inhibition	-	0.7265	72.65%
CYP2D6 inhibition	-	0.8199	81.99%
CYP1A2 inhibition	-	0.7058	70.58%
CYP2C8 inhibition	-	0.9157	91.57%
CYP inhibitory promiscuity	-	0.6988	69.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5553	55.53%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9949	99.49%
Skin irritation	-	0.7827	78.27%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7459	74.59%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.6792	67.92%
skin sensitisation	-	0.8624	86.24%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5536	55.36%
Acute Oral Toxicity (c)	III	0.6165	61.65%
Estrogen receptor binding	-	0.4896	48.96%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5078	50.78%
Glucocorticoid receptor binding	-	0.6100	61.00%
Aromatase binding	+	0.5201	52.01%
PPAR gamma	+	0.6676	66.76%
Honey bee toxicity	-	0.9182	91.82%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8502	85.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.29%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.66%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.76%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.26%	82.69%
CHEMBL4208	P20618	Proteasome component C5	88.53%	90.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.52%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.21%	94.45%
CHEMBL217	P14416	Dopamine D2 receptor	84.49%	95.62%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.73%	88.56%
CHEMBL1937	Q92769	Histone deacetylase 2	83.16%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.05%	99.23%
CHEMBL3524	P56524	Histone deacetylase 4	82.13%	92.97%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21586853
• LOTUS: LTS0253824
• wikiData: Q77310737