Aphidicolin A11

Details

• Internal ID: a97eef26-4232-4ba5-9293-76c67208dca8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids
• IUPAC Name: (1S,2S,5R,6S,7R,10R,12R,13R)-5,13-dihydroxy-13-(hydroxymethyl)-2,6-dimethyl-8-oxotetracyclo[10.3.1.01,10.02,7]hexadecane-6-carbaldehyde
• InChI: InChI=1S/C20H30O5/c1-17(10-21)15(24)3-4-18(2)16(17)14(23)8-12-7-13-9-19(12,18)5-6-20(13,25)11-22/h10,12-13,15-16,22,24-25H,3-9,11H2,1-2H3/t12-,13-,15-,16+,17-,18+,19+,20+/m1/s1
• InChI Key: CMHJPHNAYVYXQM-FRRBHXSNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9638	96.38%
Caco-2	+	0.5949	59.49%
Blood Brain Barrier	+	0.5784	57.84%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7920	79.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8477	84.77%
OATP1B3 inhibitior	+	0.9634	96.34%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7998	79.98%
BSEP inhibitior	-	0.5426	54.26%
P-glycoprotein inhibitior	-	0.8953	89.53%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6776	67.76%
CYP2C9 substrate	-	0.8222	82.22%
CYP2D6 substrate	-	0.8174	81.74%
CYP3A4 inhibition	-	0.7756	77.56%
CYP2C9 inhibition	-	0.8167	81.67%
CYP2C19 inhibition	-	0.8615	86.15%
CYP2D6 inhibition	-	0.9619	96.19%
CYP1A2 inhibition	-	0.7668	76.68%
CYP2C8 inhibition	-	0.7045	70.45%
CYP inhibitory promiscuity	-	0.9818	98.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7299	72.99%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.9792	97.92%
Skin irritation	-	0.5689	56.89%
Skin corrosion	-	0.9459	94.59%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5592	55.92%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5678	56.78%
skin sensitisation	-	0.9251	92.51%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6613	66.13%
Acute Oral Toxicity (c)	III	0.5920	59.20%
Estrogen receptor binding	+	0.8802	88.02%
Androgen receptor binding	+	0.6843	68.43%
Thyroid receptor binding	+	0.6640	66.40%
Glucocorticoid receptor binding	+	0.8081	80.81%
Aromatase binding	+	0.7065	70.65%
PPAR gamma	-	0.6226	62.26%
Honey bee toxicity	-	0.8579	85.79%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9539	95.39%

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	96.20%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.95%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.19%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.09%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.78%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.28%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	87.20%	92.98%
CHEMBL2581	P07339	Cathepsin D	84.47%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.87%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.83%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.79%	96.95%
CHEMBL299	P17252	Protein kinase C alpha	80.38%	98.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.35%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.15%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721100
• LOTUS: LTS0017220
• wikiData: Q104964540