Malassezialactic acid

Details

• Internal ID: 5e0194ff-a2bd-4f42-aed6-e4f7e4335c9e
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives
• IUPAC Name: (2R)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid
• InChI: InChI=1S/C20H18N2O3/c23-19(20(24)25)10-15-14-6-2-4-8-17(14)22-18(15)9-12-11-21-16-7-3-1-5-13(12)16/h1-8,11,19,21-23H,9-10H2,(H,24,25)/t19-/m1/s1
• InChI Key: RDMJEPLAAAUXIZ-LJQANCHMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈N₂O₃
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.13174244 g/mol
• Topological Polar Surface Area (TPSA): 89.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 2
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• RefChem:155360
• Malabetaezialactic acid
• SCHEMBL24115449
• SCHEMBL29407901
• CHEBI:209171
• (2R)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	-	0.8501	85.01%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7263	72.63%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.8464	84.64%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7552	75.52%
P-glycoprotein inhibitior	-	0.7824	78.24%
P-glycoprotein substrate	-	0.8736	87.36%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7640	76.40%
CYP3A4 inhibition	-	0.7940	79.40%
CYP2C9 inhibition	-	0.8113	81.13%
CYP2C19 inhibition	-	0.7943	79.43%
CYP2D6 inhibition	-	0.6692	66.92%
CYP1A2 inhibition	-	0.5703	57.03%
CYP2C8 inhibition	-	0.7487	74.87%
CYP inhibitory promiscuity	-	0.7092	70.92%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6694	66.94%
Eye corrosion	-	0.9945	99.45%
Eye irritation	-	0.9416	94.16%
Skin irritation	-	0.7977	79.77%
Skin corrosion	-	0.9547	95.47%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5129	51.29%
Micronuclear	+	0.7433	74.33%
Hepatotoxicity	-	0.6740	67.40%
skin sensitisation	-	0.8626	86.26%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8760	87.60%
Acute Oral Toxicity (c)	III	0.5394	53.94%
Estrogen receptor binding	+	0.8062	80.62%
Androgen receptor binding	-	0.5387	53.87%
Thyroid receptor binding	-	0.5395	53.95%
Glucocorticoid receptor binding	+	0.7343	73.43%
Aromatase binding	+	0.7788	77.88%
PPAR gamma	+	0.7015	70.15%
Honey bee toxicity	-	0.7857	78.57%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.7688	76.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.89%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.89%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.51%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.40%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.75%	94.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.67%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.42%	88.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.10%	94.08%
CHEMBL2535	P11166	Glucose transporter	85.72%	98.75%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.52%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.97%	99.23%

Plants that contains it

• Salvia clevelandii
• Xanthium strumarium

Cross-Links

• PubChem: 101746399
• NPASS: NPC304502
• LOTUS: LTS0131882
• wikiData: Q77490569