Aphidicolin A45

Details

• Internal ID: 2e1db24b-97aa-46f4-aa4b-fb6c67a2bb57
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids
• IUPAC Name: (1R,2S,5R,6R,7R,11R,12S,13R)-6-(hydroxymethyl)-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,11,13-triol
• InChI: InChI=1S/C20H32O4/c1-17(11-21)14-5-4-12-16(23)13-10-20(12,9-8-19(13,3)24)18(14,2)7-6-15(17)22/h4,13-16,21-24H,5-11H2,1-3H3/t13-,14-,15+,16-,17-,18-,19+,20-/m0/s1
• InChI Key: GHVFAOYRFNOZIJ-HUJIKHNRSA-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: 1.60
• 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	+	0.9853	98.53%
Caco-2	+	0.5752	57.52%
Blood Brain Barrier	+	0.6785	67.85%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4848	48.48%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5973	59.73%
BSEP inhibitior	-	0.4533	45.33%
P-glycoprotein inhibitior	-	0.9171	91.71%
P-glycoprotein substrate	-	0.7592	75.92%
CYP3A4 substrate	+	0.6364	63.64%
CYP2C9 substrate	+	0.5904	59.04%
CYP2D6 substrate	-	0.7680	76.80%
CYP3A4 inhibition	-	0.8807	88.07%
CYP2C9 inhibition	-	0.8427	84.27%
CYP2C19 inhibition	-	0.8790	87.90%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.8861	88.61%
CYP2C8 inhibition	-	0.6472	64.72%
CYP inhibitory promiscuity	-	0.8137	81.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6996	69.96%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9686	96.86%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.8470	84.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6328	63.28%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6345	63.45%
skin sensitisation	-	0.8853	88.53%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6543	65.43%
Acute Oral Toxicity (c)	III	0.6811	68.11%
Estrogen receptor binding	+	0.7215	72.15%
Androgen receptor binding	+	0.6300	63.00%
Thyroid receptor binding	+	0.7155	71.55%
Glucocorticoid receptor binding	+	0.7580	75.80%
Aromatase binding	+	0.7090	70.90%
PPAR gamma	-	0.7042	70.42%
Honey bee toxicity	-	0.8893	88.93%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9712	97.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	94.68%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.35%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.17%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.55%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.87%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.88%	96.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.35%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.96%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.47%	95.89%
CHEMBL1871	P10275	Androgen Receptor	83.17%	96.43%
CHEMBL4208	P20618	Proteasome component C5	81.40%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721136
• LOTUS: LTS0193665
• wikiData: Q105008741