Penicoffeazine A

Details

• Internal ID: 2c3a4e8c-5615-40b3-af7f-f8e649f2165d
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
• InChI: InChI=1S/C11H18O3/c1-5-6(2)10-7(3)9(12)8(4)11(13)14-10/h5,7-10,12H,1-4H3/b6-5+/t7-,8+,9+,10+/m0/s1
• InChI Key: LYBYCXLXPCHGPC-TYTKGTHBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₃
• Molecular Weight: 198.26 g/mol
• Exact Mass: 198.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9827	98.27%
Caco-2	+	0.7136	71.36%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7856	78.56%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8935	89.35%
OATP1B3 inhibitior	+	0.9789	97.89%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8712	87.12%
P-glycoprotein inhibitior	-	0.9338	93.38%
P-glycoprotein substrate	-	0.8985	89.85%
CYP3A4 substrate	-	0.5892	58.92%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.8717	87.17%
CYP3A4 inhibition	-	0.8938	89.38%
CYP2C9 inhibition	-	0.9680	96.80%
CYP2C19 inhibition	-	0.8299	82.99%
CYP2D6 inhibition	-	0.9680	96.80%
CYP1A2 inhibition	-	0.9231	92.31%
CYP2C8 inhibition	-	0.9930	99.30%
CYP inhibitory promiscuity	-	0.8637	86.37%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8056	80.56%
Carcinogenicity (trinary)	Non-required	0.4951	49.51%
Eye corrosion	-	0.7729	77.29%
Eye irritation	-	0.7580	75.80%
Skin irritation	+	0.8226	82.26%
Skin corrosion	-	0.9254	92.54%
Ames mutagenesis	-	0.5747	57.47%
Human Ether-a-go-go-Related Gene inhibition	-	0.6269	62.69%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.6857	68.57%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5680	56.80%
Acute Oral Toxicity (c)	III	0.4981	49.81%
Estrogen receptor binding	-	0.8251	82.51%
Androgen receptor binding	-	0.7158	71.58%
Thyroid receptor binding	-	0.6984	69.84%
Glucocorticoid receptor binding	-	0.8632	86.32%
Aromatase binding	-	0.8678	86.78%
PPAR gamma	-	0.7797	77.97%
Honey bee toxicity	-	0.8489	84.89%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7005	70.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	95.45%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.58%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.41%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.78%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.27%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682499
• LOTUS: LTS0164228
• wikiData: Q105159214