Phomophyllin A

Details

• Internal ID: 8e0e0cd8-b7a0-4b6e-a838-20f4b109208e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (8aR,8bR)-4,7,7,8b-tetramethyl-1,2,8,8a-tetrahydrocyclopenta[e][1]benzofuran-5-one
• InChI: InChI=1S/C15H20O2/c1-9-12(16)10-7-14(2,3)8-11(10)15(4)5-6-17-13(9)15/h7,11H,5-6,8H2,1-4H3/t11-,15+/m0/s1
• InChI Key: IWCUKSMMOSRCHQ-XHDPSFHLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CHEMBL4163171

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8605	86.05%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6571	65.71%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.9723	97.23%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8061	80.61%
P-glycoprotein inhibitior	-	0.9143	91.43%
P-glycoprotein substrate	-	0.8672	86.72%
CYP3A4 substrate	+	0.5812	58.12%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8351	83.51%
CYP3A4 inhibition	-	0.9213	92.13%
CYP2C9 inhibition	-	0.8725	87.25%
CYP2C19 inhibition	-	0.7072	70.72%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.5477	54.77%
CYP2C8 inhibition	-	0.9559	95.59%
CYP inhibitory promiscuity	-	0.8446	84.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4800	48.00%
Eye corrosion	-	0.9712	97.12%
Eye irritation	+	0.8833	88.33%
Skin irritation	-	0.5551	55.51%
Skin corrosion	-	0.9510	95.10%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3635	36.35%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6460	64.60%
skin sensitisation	+	0.4730	47.30%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6447	64.47%
Acute Oral Toxicity (c)	III	0.6532	65.32%
Estrogen receptor binding	-	0.7089	70.89%
Androgen receptor binding	-	0.4875	48.75%
Thyroid receptor binding	-	0.5827	58.27%
Glucocorticoid receptor binding	-	0.8197	81.97%
Aromatase binding	-	0.8645	86.45%
PPAR gamma	-	0.5211	52.11%
Honey bee toxicity	-	0.8632	86.32%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9687	96.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.91%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.58%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.21%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.83%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.59%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.26%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.70%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.82%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.50%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.48%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.47%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.27%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589997
• LOTUS: LTS0234761
• wikiData: Q105121496