mortivinacin B

Details

• Internal ID: b31d31af-127a-4420-b062-64cb6933f2b0
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives
• IUPAC Name: methyl 2-[(2,4-dihydroxy-3,5,6-trimethylbenzoyl)amino]acetate
• SMILES (Canonical): CC1=C(C(=C(C(=C1C(=O)NCC(=O)OC)O)C)O)C
• SMILES (Isomeric): CC1=C(C(=C(C(=C1C(=O)NCC(=O)OC)O)C)O)C
• InChI: InChI=1S/C13H17NO5/c1-6-7(2)11(16)8(3)12(17)10(6)13(18)14-5-9(15)19-4/h16-17H,5H2,1-4H3,(H,14,18)
• InChI Key: RRKXSAVJYDHUSN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇NO₅
• Molecular Weight: 267.28 g/mol
• Exact Mass: 267.11067264 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• CHEMBL508919

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8493	84.93%
Caco-2	+	0.7018	70.18%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8344	83.44%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8143	81.43%
OATP1B3 inhibitior	+	0.9249	92.49%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9078	90.78%
P-glycoprotein inhibitior	-	0.9269	92.69%
P-glycoprotein substrate	-	0.7913	79.13%
CYP3A4 substrate	-	0.5416	54.16%
CYP2C9 substrate	-	0.6171	61.71%
CYP2D6 substrate	-	0.8762	87.62%
CYP3A4 inhibition	-	0.8925	89.25%
CYP2C9 inhibition	-	0.9360	93.60%
CYP2C19 inhibition	-	0.7170	71.70%
CYP2D6 inhibition	-	0.8757	87.57%
CYP1A2 inhibition	-	0.6964	69.64%
CYP2C8 inhibition	-	0.9111	91.11%
CYP inhibitory promiscuity	-	0.9425	94.25%
UGT catelyzed	+	0.7362	73.62%
Carcinogenicity (binary)	-	0.7970	79.70%
Carcinogenicity (trinary)	Non-required	0.7291	72.91%
Eye corrosion	-	0.9921	99.21%
Eye irritation	+	0.6521	65.21%
Skin irritation	-	0.8608	86.08%
Skin corrosion	-	0.9725	97.25%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5773	57.73%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	-	0.6529	65.29%
skin sensitisation	-	0.9146	91.46%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7907	79.07%
Acute Oral Toxicity (c)	III	0.7418	74.18%
Estrogen receptor binding	+	0.6957	69.57%
Androgen receptor binding	-	0.6455	64.55%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5085	50.85%
Aromatase binding	-	0.6659	66.59%
PPAR gamma	-	0.6171	61.71%
Honey bee toxicity	-	0.9407	94.07%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.4859	48.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.42%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.16%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	82.09%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.14%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.53%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10706914
• LOTUS: LTS0025874
• wikiData: Q77385533