Peniciphenalenin E

Details

• Internal ID: 36e2ae22-50bc-4e58-94be-6285b8a63d8f
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (4S)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one
• InChI: InChI=1S/C17H16O5/c1-6-5-8(18)14-10-9(6)15-12(17(3,4)7(2)21-15)13(19)11(10)16(20)22-14/h5,7,18-19H,1-4H3/t7-/m0/s1
• InChI Key: ZEQQGKYQWBIUCT-ZETCQYMHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9821	98.21%
Caco-2	+	0.5814	58.14%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7941	79.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7864	78.64%
OATP1B3 inhibitior	+	0.7964	79.64%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8378	83.78%
P-glycoprotein inhibitior	-	0.8714	87.14%
P-glycoprotein substrate	-	0.8844	88.44%
CYP3A4 substrate	+	0.5542	55.42%
CYP2C9 substrate	-	0.5773	57.73%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.8129	81.29%
CYP2C9 inhibition	-	0.5476	54.76%
CYP2C19 inhibition	-	0.7284	72.84%
CYP2D6 inhibition	-	0.8537	85.37%
CYP1A2 inhibition	+	0.5583	55.83%
CYP2C8 inhibition	-	0.6403	64.03%
CYP inhibitory promiscuity	-	0.5477	54.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.3670	36.70%
Eye corrosion	-	0.9924	99.24%
Eye irritation	+	0.9226	92.26%
Skin irritation	-	0.6942	69.42%
Skin corrosion	-	0.9517	95.17%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6960	69.60%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.7864	78.64%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7297	72.97%
Acute Oral Toxicity (c)	III	0.5916	59.16%
Estrogen receptor binding	+	0.7675	76.75%
Androgen receptor binding	-	0.5663	56.63%
Thyroid receptor binding	+	0.5642	56.42%
Glucocorticoid receptor binding	+	0.7832	78.32%
Aromatase binding	+	0.5896	58.96%
PPAR gamma	+	0.7757	77.57%
Honey bee toxicity	-	0.9251	92.51%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9860	98.60%

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	98.53%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.68%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.14%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.19%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.44%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.04%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	90.05%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.46%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.98%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.01%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	83.72%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.63%	93.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.23%	85.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.57%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 51694126
• LOTUS: LTS0057961
• wikiData: Q105373533