Phomoeuphorbin B

Details

• Internal ID: 27ac21e9-3188-44b8-87ff-f577b3b0d78b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: (3R,6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-4,6-dihydro-3H-isochromen-8-one
• InChI: InChI=1S/C15H18O4/c1-3-4-5-6-11-7-10-8-13(16)15(2,18)14(17)12(10)9-19-11/h3-6,8-9,11,13,16,18H,7H2,1-2H3/b4-3+,6-5+/t11-,13+,15+/m0/s1
• InChI Key: MQQXGFIISQUUJF-DEKPDQROSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9453	94.53%
Caco-2	+	0.5975	59.75%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7224	72.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8335	83.35%
OATP1B3 inhibitior	+	0.9876	98.76%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9802	98.02%
BSEP inhibitior	-	0.7521	75.21%
P-glycoprotein inhibitior	-	0.9407	94.07%
P-glycoprotein substrate	-	0.8266	82.66%
CYP3A4 substrate	+	0.5860	58.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8165	81.65%
CYP3A4 inhibition	-	0.6363	63.63%
CYP2C9 inhibition	-	0.7520	75.20%
CYP2C19 inhibition	-	0.7438	74.38%
CYP2D6 inhibition	-	0.7975	79.75%
CYP1A2 inhibition	-	0.6546	65.46%
CYP2C8 inhibition	-	0.8317	83.17%
CYP inhibitory promiscuity	-	0.7526	75.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4607	46.07%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.8283	82.83%
Skin irritation	-	0.5446	54.46%
Skin corrosion	-	0.8999	89.99%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6998	69.98%
Micronuclear	+	0.5259	52.59%
Hepatotoxicity	+	0.6199	61.99%
skin sensitisation	-	0.7184	71.84%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5990	59.90%
Acute Oral Toxicity (c)	III	0.3714	37.14%
Estrogen receptor binding	+	0.5265	52.65%
Androgen receptor binding	-	0.6502	65.02%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4816	48.16%
Aromatase binding	-	0.5330	53.30%
PPAR gamma	-	0.5115	51.15%
Honey bee toxicity	-	0.7994	79.94%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.6825	68.25%

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	94.78%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.09%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.12%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.50%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.80%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	84.07%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.37%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.03%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.19%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.29%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102025719
• LOTUS: LTS0162291
• wikiData: Q77493223