Tolyporphin K

Details

• Internal ID: ff3b6785-48ba-4d00-ac2e-9c9c0e9e2bb3
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives
• IUPAC Name: 2-(3-hydroxy-2,8,12,17-tetramethyl-21H-porphyrin-2-yl)-6-methyloxane-3,5-diol
• InChI: InChI=1S/C30H32N4O4/c1-14-8-20-11-27-30(5,29-26(36)13-25(35)17(4)38-29)28(37)24(34-27)10-19-7-16(3)23(32-19)12-22-15(2)6-18(31-22)9-21(14)33-20/h6-12,17,25-26,29,34-37H,13H2,1-5H3
• InChI Key: QZISHXZCHQREEK-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₂N₄O₄
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.24235551 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• DTXSID901319461

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8062	80.62%
Caco-2	-	0.7801	78.01%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4127	41.27%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8663	86.63%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9686	96.86%
P-glycoprotein inhibitior	+	0.7004	70.04%
P-glycoprotein substrate	+	0.6001	60.01%
CYP3A4 substrate	+	0.6474	64.74%
CYP2C9 substrate	-	0.7955	79.55%
CYP2D6 substrate	-	0.8092	80.92%
CYP3A4 inhibition	-	0.9516	95.16%
CYP2C9 inhibition	-	0.7453	74.53%
CYP2C19 inhibition	-	0.7123	71.23%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	-	0.7066	70.66%
CYP2C8 inhibition	+	0.4930	49.30%
CYP inhibitory promiscuity	-	0.6848	68.48%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5069	50.69%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.9276	92.76%
Skin irritation	-	0.7372	73.72%
Skin corrosion	-	0.8971	89.71%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7072	70.72%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7834	78.34%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7112	71.12%
Acute Oral Toxicity (c)	III	0.5422	54.22%
Estrogen receptor binding	+	0.8036	80.36%
Androgen receptor binding	+	0.6900	69.00%
Thyroid receptor binding	+	0.7219	72.19%
Glucocorticoid receptor binding	+	0.6113	61.13%
Aromatase binding	+	0.7643	76.43%
PPAR gamma	+	0.7224	72.24%
Honey bee toxicity	-	0.8079	80.79%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.7264	72.64%

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	96.89%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.55%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.51%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.17%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.16%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.72%	94.45%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.90%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.78%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.56%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.33%	99.23%
CHEMBL2581	P07339	Cathepsin D	82.61%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.42%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.24%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.10%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.76%	97.79%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.56%	96.25%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.39%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585166
• LOTUS: LTS0102956
• wikiData: Q77385067