5'-Hydroxypenisimplicissin

Details

• Internal ID: 0701d3b5-4fd5-4709-a531-720d3c76a43b
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (3R)-3-(5-hydroxy-6-methyl-4-oxopyran-3-yl)-4,6-dimethoxy-3H-2-benzofuran-1-one
• InChI: InChI=1S/C16H14O7/c1-7-13(17)14(18)10(6-22-7)15-12-9(16(19)23-15)4-8(20-2)5-11(12)21-3/h4-6,15,17H,1-3H3/t15-/m0/s1
• InChI Key: LAHRZGCPSGPXQO-HNNXBMFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₇
• Molecular Weight: 318.28 g/mol
• Exact Mass: 318.07395278 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9681	96.81%
Caco-2	+	0.5777	57.77%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7979	79.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8476	84.76%
OATP1B3 inhibitior	+	0.8412	84.12%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6696	66.96%
P-glycoprotein inhibitior	-	0.6448	64.48%
P-glycoprotein substrate	-	0.8495	84.95%
CYP3A4 substrate	+	0.6091	60.91%
CYP2C9 substrate	-	0.5848	58.48%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.6649	66.49%
CYP2C9 inhibition	-	0.7086	70.86%
CYP2C19 inhibition	-	0.7094	70.94%
CYP2D6 inhibition	-	0.8871	88.71%
CYP1A2 inhibition	-	0.5460	54.60%
CYP2C8 inhibition	+	0.5701	57.01%
CYP inhibitory promiscuity	-	0.5759	57.59%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.5224	52.24%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.5342	53.42%
Skin irritation	-	0.7882	78.82%
Skin corrosion	-	0.9732	97.32%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5990	59.90%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.9080	90.80%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5723	57.23%
Acute Oral Toxicity (c)	II	0.5886	58.86%
Estrogen receptor binding	+	0.7069	70.69%
Androgen receptor binding	+	0.6726	67.26%
Thyroid receptor binding	+	0.6170	61.70%
Glucocorticoid receptor binding	+	0.7429	74.29%
Aromatase binding	-	0.5256	52.56%
PPAR gamma	+	0.7415	74.15%
Honey bee toxicity	-	0.8678	86.78%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9588	95.88%

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	96.65%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.42%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.79%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.15%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.27%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.53%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.51%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.55%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.87%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.42%	96.09%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	83.21%	95.55%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.67%	92.62%
CHEMBL4208	P20618	Proteasome component C5	82.37%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.29%	99.17%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	80.96%	98.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.58%	95.50%
CHEMBL2535	P11166	Glucose transporter	80.55%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587997
• LOTUS: LTS0007441
• wikiData: Q105148649