Aphidicolin A48

Details

• Internal ID: 5a16785f-b633-4bd9-8e3b-404bb6b4efbb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids
• IUPAC Name: (1R,2S,7S,8S,11R,12S,13R)-13-(hydroxymethyl)-2,6,6-trimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-8,11,13-triol
• InChI: InChI=1S/C20H32O4/c1-17(2)5-4-6-18(3)16(17)14(22)9-12-15(23)13-10-19(12,18)7-8-20(13,24)11-21/h9,13-16,21-24H,4-8,10-11H2,1-3H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1
• InChI Key: SFYFCRSKCFIBEC-YNZDMMAESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9754	97.54%
Caco-2	+	0.5104	51.04%
Blood Brain Barrier	+	0.7135	71.35%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5955	59.55%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8339	83.39%
OATP1B3 inhibitior	+	0.9026	90.26%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6967	69.67%
BSEP inhibitior	-	0.7763	77.63%
P-glycoprotein inhibitior	-	0.9303	93.03%
P-glycoprotein substrate	-	0.8137	81.37%
CYP3A4 substrate	+	0.6013	60.13%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.7820	78.20%
CYP3A4 inhibition	-	0.9408	94.08%
CYP2C9 inhibition	-	0.7381	73.81%
CYP2C19 inhibition	-	0.8269	82.69%
CYP2D6 inhibition	-	0.9279	92.79%
CYP1A2 inhibition	-	0.8768	87.68%
CYP2C8 inhibition	-	0.6352	63.52%
CYP inhibitory promiscuity	-	0.9059	90.59%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7267	72.67%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9713	97.13%
Skin irritation	-	0.5999	59.99%
Skin corrosion	-	0.9506	95.06%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6497	64.97%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5084	50.84%
skin sensitisation	-	0.8392	83.92%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8652	86.52%
Acute Oral Toxicity (c)	III	0.6955	69.55%
Estrogen receptor binding	+	0.7521	75.21%
Androgen receptor binding	+	0.5983	59.83%
Thyroid receptor binding	+	0.6518	65.18%
Glucocorticoid receptor binding	+	0.7197	71.97%
Aromatase binding	+	0.7064	70.64%
PPAR gamma	-	0.7942	79.42%
Honey bee toxicity	-	0.9151	91.51%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9570	95.70%

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	96.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.16%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.79%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.09%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.38%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.71%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.34%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.59%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.27%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.67%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.31%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721139
• LOTUS: LTS0148705
• wikiData: Q105252139