Tolyporphin I

Details

• Internal ID: 6d15f84b-63a5-46cc-932f-8b56914c0949
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives
• IUPAC Name: (12-acetyloxy-2,8,12,17-tetramethyl-3,13-dioxo-22,24-dihydroporphyrin-2-yl) acetate
• InChI: InChI=1S/C28H26N4O6/c1-13-8-18-10-23-27(5,37-15(3)33)25(35)21(31-23)9-17-7-14(2)20(29-17)12-24-28(6,38-16(4)34)26(36)22(32-24)11-19(13)30-18/h7-12,29-30H,1-6H3
• InChI Key: HFZVYGBRGMEKNE-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₆N₄O₆
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.18523456 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.25
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• DTXSID101335174

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9130	91.30%
Caco-2	-	0.7489	74.89%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6582	65.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9134	91.34%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8904	89.04%
P-glycoprotein inhibitior	+	0.8378	83.78%
P-glycoprotein substrate	-	0.8101	81.01%
CYP3A4 substrate	+	0.5460	54.60%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	-	0.8909	89.09%
CYP3A4 inhibition	-	0.8707	87.07%
CYP2C9 inhibition	-	0.5942	59.42%
CYP2C19 inhibition	-	0.6291	62.91%
CYP2D6 inhibition	-	0.8570	85.70%
CYP1A2 inhibition	+	0.5630	56.30%
CYP2C8 inhibition	+	0.5064	50.64%
CYP inhibitory promiscuity	+	0.6712	67.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Non-required	0.4393	43.93%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8464	84.64%
Skin irritation	-	0.8367	83.67%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	-	0.6332	63.32%
Human Ether-a-go-go-Related Gene inhibition	+	0.6797	67.97%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5765	57.65%
skin sensitisation	-	0.8960	89.60%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5466	54.66%
Acute Oral Toxicity (c)	III	0.5201	52.01%
Estrogen receptor binding	+	0.7777	77.77%
Androgen receptor binding	+	0.6284	62.84%
Thyroid receptor binding	+	0.6947	69.47%
Glucocorticoid receptor binding	+	0.5990	59.90%
Aromatase binding	+	0.5188	51.88%
PPAR gamma	+	0.7409	74.09%
Honey bee toxicity	-	0.9432	94.32%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.6938	69.38%

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	94.41%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.93%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.75%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.61%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.84%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.73%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.70%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.47%	94.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.09%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.40%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.67%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.01%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.43%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11756214
• LOTUS: LTS0142924
• wikiData: Q77387076