Penicixanthene A

Details

• Internal ID: 861d4099-2083-4a7f-a29c-abeebbec3285
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: (1R,15S)-15-methyl-8,14-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12-hexaen-3-ol
• InChI: InChI=1S/C16H14O3/c1-9-8-10-15-11(17)4-2-5-12(15)19-14-7-3-6-13(18-9)16(10)14/h2-7,9-10,17H,8H2,1H3/t9-,10+/m0/s1
• InChI Key: LOHDYUTXMZSHBK-VHSXEESVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₃
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.094294304 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.7533	75.33%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6682	66.82%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9415	94.15%
OATP1B3 inhibitior	+	0.9926	99.26%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7468	74.68%
P-glycoprotein inhibitior	-	0.8395	83.95%
P-glycoprotein substrate	-	0.8743	87.43%
CYP3A4 substrate	-	0.5603	56.03%
CYP2C9 substrate	-	0.5878	58.78%
CYP2D6 substrate	+	0.4379	43.79%
CYP3A4 inhibition	-	0.8583	85.83%
CYP2C9 inhibition	-	0.5739	57.39%
CYP2C19 inhibition	+	0.6569	65.69%
CYP2D6 inhibition	-	0.7940	79.40%
CYP1A2 inhibition	+	0.9244	92.44%
CYP2C8 inhibition	-	0.8404	84.04%
CYP inhibitory promiscuity	-	0.7392	73.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.4855	48.55%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.7615	76.15%
Skin irritation	-	0.5239	52.39%
Skin corrosion	-	0.9458	94.58%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4927	49.27%
Micronuclear	+	0.5859	58.59%
Hepatotoxicity	+	0.5233	52.33%
skin sensitisation	-	0.7703	77.03%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7130	71.30%
Acute Oral Toxicity (c)	III	0.4538	45.38%
Estrogen receptor binding	+	0.7197	71.97%
Androgen receptor binding	+	0.6013	60.13%
Thyroid receptor binding	+	0.5954	59.54%
Glucocorticoid receptor binding	+	0.6860	68.60%
Aromatase binding	+	0.5425	54.25%
PPAR gamma	+	0.6891	68.91%
Honey bee toxicity	-	0.9331	93.31%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.7441	74.41%

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	93.90%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.44%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.21%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.40%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.77%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.44%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.78%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.02%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.91%	92.94%
CHEMBL2535	P11166	Glucose transporter	80.27%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683106
• LOTUS: LTS0226124
• wikiData: Q105154707