Penicixanthene B

Details

• Internal ID: c30e4db9-81b5-49b8-8d9c-66dd13ee1384
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: 1-[(9R)-3,8-dihydroxy-9-[(2R)-2-hydroxypropyl]-9H-xanthen-4-yl]butan-1-one
• InChI: InChI=1S/C20H22O5/c1-3-5-14(22)19-16(24)9-8-12-13(10-11(2)21)18-15(23)6-4-7-17(18)25-20(12)19/h4,6-9,11,13,21,23-24H,3,5,10H2,1-2H3/t11-,13-/m1/s1
• InChI Key: KEYSMLGWCOGLMJ-DGCLKSJQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₅
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9571	95.71%
Caco-2	+	0.5146	51.46%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7169	71.69%
OATP2B1 inhibitior	-	0.5824	58.24%
OATP1B1 inhibitior	+	0.8895	88.95%
OATP1B3 inhibitior	+	0.9751	97.51%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7082	70.82%
P-glycoprotein inhibitior	-	0.6298	62.98%
P-glycoprotein substrate	-	0.5510	55.10%
CYP3A4 substrate	+	0.5192	51.92%
CYP2C9 substrate	+	0.6173	61.73%
CYP2D6 substrate	-	0.8040	80.40%
CYP3A4 inhibition	-	0.5574	55.74%
CYP2C9 inhibition	-	0.5638	56.38%
CYP2C19 inhibition	-	0.5684	56.84%
CYP2D6 inhibition	-	0.7826	78.26%
CYP1A2 inhibition	+	0.7777	77.77%
CYP2C8 inhibition	-	0.5827	58.27%
CYP inhibitory promiscuity	-	0.6021	60.21%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6498	64.98%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.8527	85.27%
Skin irritation	-	0.7274	72.74%
Skin corrosion	-	0.9136	91.36%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5667	56.67%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5716	57.16%
skin sensitisation	-	0.8274	82.74%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8182	81.82%
Acute Oral Toxicity (c)	I	0.4521	45.21%
Estrogen receptor binding	+	0.7778	77.78%
Androgen receptor binding	+	0.7804	78.04%
Thyroid receptor binding	-	0.5298	52.98%
Glucocorticoid receptor binding	+	0.8264	82.64%
Aromatase binding	+	0.5245	52.45%
PPAR gamma	+	0.9057	90.57%
Honey bee toxicity	-	0.9082	90.82%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6256	62.56%
Fish aquatic toxicity	+	0.9108	91.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.30%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.54%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.82%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.98%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.91%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.30%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.55%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.23%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.19%	97.25%
CHEMBL2535	P11166	Glucose transporter	82.74%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.95%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.60%	92.62%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.59%	96.37%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683107
• LOTUS: LTS0223836
• wikiData: Q105140256