Phorbasin A

Details

• Internal ID: 4f30e2c3-3fda-4fb4-907f-0f43bdf2b70d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 1-[(1R,2R,5E,6R)-5-[(2E,4E,6E)-4,8-dimethylnona-2,4,6-trienylidene]-2,6-dihydroxy-4-methylcyclohex-3-en-1-yl]ethanone
• InChI: InChI=1S/C20H28O3/c1-13(2)8-6-9-14(3)10-7-11-17-15(4)12-18(22)19(16(5)21)20(17)23/h6-13,18-20,22-23H,1-5H3/b8-6+,10-7+,14-9+,17-11+/t18-,19-,20+/m1/s1
• InChI Key: NDPPUGMNFSEORD-DJXPVQRPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.8088	80.88%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8177	81.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8607	86.07%
OATP1B3 inhibitior	+	0.9640	96.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7191	71.91%
P-glycoprotein inhibitior	-	0.6986	69.86%
P-glycoprotein substrate	-	0.7390	73.90%
CYP3A4 substrate	+	0.5485	54.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.6453	64.53%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.5851	58.51%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	-	0.6639	66.39%
CYP2C8 inhibition	-	0.8613	86.13%
CYP inhibitory promiscuity	+	0.5152	51.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7161	71.61%
Carcinogenicity (trinary)	Non-required	0.6492	64.92%
Eye corrosion	-	0.8105	81.05%
Eye irritation	-	0.7889	78.89%
Skin irritation	+	0.6516	65.16%
Skin corrosion	-	0.8455	84.55%
Ames mutagenesis	+	0.5709	57.09%
Human Ether-a-go-go-Related Gene inhibition	+	0.6950	69.50%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.7099	70.99%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5356	53.56%
Acute Oral Toxicity (c)	III	0.6689	66.89%
Estrogen receptor binding	+	0.7221	72.21%
Androgen receptor binding	-	0.7800	78.00%
Thyroid receptor binding	+	0.5437	54.37%
Glucocorticoid receptor binding	-	0.7356	73.56%
Aromatase binding	+	0.6550	65.50%
PPAR gamma	-	0.5397	53.97%
Honey bee toxicity	-	0.8472	84.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8841	88.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.52%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.27%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.42%	93.56%
CHEMBL2581	P07339	Cathepsin D	86.49%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.60%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.36%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.81%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.51%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.01%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101088333
• LOTUS: LTS0107038
• wikiData: Q105177666