Aphidicolin A41

Details

• Internal ID: 554753a0-f879-43b8-b950-cf42f458f9a7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids
• IUPAC Name: (1R,2S,5R,6R,7R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadeca-8,10-diene-5,13-diol
• InChI: InChI=1S/C20H30O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h3-4,9,14-16,21-24H,5-8,10-12H2,1-2H3/t14-,15+,16-,17+,18+,19+,20+/m1/s1
• InChI Key: DXRPLPCZCCHWTR-SXWOMNNJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9489	94.89%
Caco-2	+	0.7942	79.42%
Blood Brain Barrier	+	0.6287	62.87%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5790	57.90%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.9111	91.11%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6917	69.17%
BSEP inhibitior	-	0.4577	45.77%
P-glycoprotein inhibitior	-	0.9206	92.06%
P-glycoprotein substrate	-	0.5843	58.43%
CYP3A4 substrate	+	0.6384	63.84%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8131	81.31%
CYP3A4 inhibition	-	0.9616	96.16%
CYP2C9 inhibition	-	0.8556	85.56%
CYP2C19 inhibition	-	0.8154	81.54%
CYP2D6 inhibition	-	0.9220	92.20%
CYP1A2 inhibition	-	0.8885	88.85%
CYP2C8 inhibition	-	0.7518	75.18%
CYP inhibitory promiscuity	-	0.9376	93.76%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6995	69.95%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9827	98.27%
Skin irritation	-	0.5919	59.19%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5692	56.92%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5126	51.26%
skin sensitisation	-	0.8925	89.25%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6005	60.05%
Acute Oral Toxicity (c)	III	0.6329	63.29%
Estrogen receptor binding	+	0.6992	69.92%
Androgen receptor binding	+	0.6472	64.72%
Thyroid receptor binding	+	0.6564	65.64%
Glucocorticoid receptor binding	+	0.7154	71.54%
Aromatase binding	+	0.7245	72.45%
PPAR gamma	-	0.5723	57.23%
Honey bee toxicity	-	0.8412	84.12%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9572	95.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.09%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.63%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.65%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.79%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	89.72%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.67%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	88.35%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.61%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.97%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.69%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.53%	92.94%
CHEMBL4208	P20618	Proteasome component C5	84.95%	90.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.51%	89.05%
CHEMBL2581	P07339	Cathepsin D	82.99%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721133
• LOTUS: LTS0007875
• wikiData: Q104991166