Penipacid A

Details

• Internal ID: 68274bd3-3609-45b3-82c4-69854982bdba
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 2-[[N-(2-hydroxy-2-methylpropyl)-C-methylcarbonimidoyl]amino]benzoic acid
• SMILES (Canonical): CC(=NCC(C)(C)O)NC1=CC=CC=C1C(=O)O
• SMILES (Isomeric): CC(=NCC(C)(C)O)NC1=CC=CC=C1C(=O)O
• InChI: InChI=1S/C13H18N2O3/c1-9(14-8-13(2,3)18)15-11-7-5-4-6-10(11)12(16)17/h4-7,18H,8H2,1-3H3,(H,14,15)(H,16,17)
• InChI Key: CKZIANKHOZUABY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈N₂O₃
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.13174244 g/mol
• Topological Polar Surface Area (TPSA): 81.90 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9508	95.08%
Caco-2	+	0.7417	74.17%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8475	84.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9410	94.10%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8792	87.92%
P-glycoprotein inhibitior	-	0.9351	93.51%
P-glycoprotein substrate	-	0.8183	81.83%
CYP3A4 substrate	-	0.6640	66.40%
CYP2C9 substrate	-	0.5725	57.25%
CYP2D6 substrate	-	0.9003	90.03%
CYP3A4 inhibition	-	0.8890	88.90%
CYP2C9 inhibition	-	0.8129	81.29%
CYP2C19 inhibition	-	0.7783	77.83%
CYP2D6 inhibition	-	0.7887	78.87%
CYP1A2 inhibition	-	0.7187	71.87%
CYP2C8 inhibition	+	0.5339	53.39%
CYP inhibitory promiscuity	-	0.8614	86.14%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.6167	61.67%
Eye corrosion	-	0.9858	98.58%
Eye irritation	+	0.5252	52.52%
Skin irritation	-	0.7743	77.43%
Skin corrosion	-	0.9344	93.44%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6697	66.97%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.7638	76.38%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.8916	89.16%
Acute Oral Toxicity (c)	III	0.6301	63.01%
Estrogen receptor binding	-	0.5655	56.55%
Androgen receptor binding	-	0.5639	56.39%
Thyroid receptor binding	+	0.7371	73.71%
Glucocorticoid receptor binding	-	0.6882	68.82%
Aromatase binding	+	0.5205	52.05%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9525	95.25%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.8898	88.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	96.10%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.87%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.72%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.39%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.87%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.35%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.08%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.98%	86.33%
CHEMBL2535	P11166	Glucose transporter	86.67%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.46%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.65%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.60%	85.14%
CHEMBL3308	P55212	Caspase-6	81.34%	97.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.90%	93.00%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.52%	85.83%
CHEMBL5028	O14672	ADAM10	80.46%	97.50%
CHEMBL5847	P52895	Aldo-keto reductase family 1 member C2	80.07%	92.50%

Plants that contains it

• Tabernaemontana africana
• Tabernaemontana crassa
• Tabernaemontana laeta
• Tabernaemontana pachysiphon
• Tabernaemontana pandacaqui
• Tabernaemontana stapfiana
• Tabernaemontana vanheurckii

Cross-Links

• PubChem: 139585900
• LOTUS: LTS0221215
• wikiData: Q105113973