Aphidicolin A68

Details

• Internal ID: 4cfc3b56-99c7-4d71-bcaa-f318944a3524
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: [(1S,2R,10R,12R,13R)-13-hydroxy-2,6-dimethyl-5,8-dioxo-13-tetracyclo[10.3.1.01,10.02,7]hexadec-6-enyl]methyl acetate
• InChI: InChI=1S/C21H28O5/c1-12-16(23)4-5-19(3)18(12)17(24)9-14-8-15-10-20(14,19)6-7-21(15,25)11-26-13(2)22/h14-15,25H,4-11H2,1-3H3/t14-,15-,19+,20+,21+/m1/s1
• InChI Key: NVWPECNLPBBETL-FTWGMDGFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₅
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.19367399 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.7662	76.62%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8784	87.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.9569	95.69%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.5944	59.44%
BSEP inhibitior	+	0.7483	74.83%
P-glycoprotein inhibitior	-	0.6320	63.20%
P-glycoprotein substrate	-	0.5373	53.73%
CYP3A4 substrate	+	0.6766	67.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9058	90.58%
CYP3A4 inhibition	-	0.8437	84.37%
CYP2C9 inhibition	-	0.8306	83.06%
CYP2C19 inhibition	-	0.9328	93.28%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.9518	95.18%
CYP2C8 inhibition	-	0.7278	72.78%
CYP inhibitory promiscuity	-	0.9344	93.44%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6774	67.74%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.9304	93.04%
Skin irritation	+	0.6279	62.79%
Skin corrosion	-	0.9596	95.96%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8983	89.83%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6720	67.20%
Acute Oral Toxicity (c)	IV	0.5713	57.13%
Estrogen receptor binding	+	0.8685	86.85%
Androgen receptor binding	+	0.6352	63.52%
Thyroid receptor binding	+	0.6147	61.47%
Glucocorticoid receptor binding	+	0.8656	86.56%
Aromatase binding	+	0.7306	73.06%
PPAR gamma	-	0.5474	54.74%
Honey bee toxicity	-	0.8134	81.34%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9953	99.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.58%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.65%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.34%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	88.24%	98.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.59%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.45%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.25%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.13%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.36%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.51%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.51%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.42%	89.00%
CHEMBL5028	O14672	ADAM10	81.32%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721161
• LOTUS: LTS0017981
• wikiData: Q105186451