Aphidicolin A67

Details

• Internal ID: a754ea2f-ac10-4b87-8487-e886dba9b9bf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (1S,2R,10R,12R,13R)-13-hydroxy-13-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-6-ene-5,8-dione
• InChI: InChI=1S/C19H26O4/c1-11-14(21)3-4-17(2)16(11)15(22)8-12-7-13-9-18(12,17)5-6-19(13,23)10-20/h12-13,20,23H,3-10H2,1-2H3/t12-,13-,17+,18+,19+/m1/s1
• InChI Key: KEIKTRADEAFSDO-CZMXQBROSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₄
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.18310931 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• 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	+	0.8402	84.02%
Blood Brain Barrier	-	0.5051	50.51%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8644	86.44%
OATP2B1 inhibitior	-	0.8664	86.64%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9672	96.72%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5660	56.60%
BSEP inhibitior	+	0.7849	78.49%
P-glycoprotein inhibitior	-	0.8313	83.13%
P-glycoprotein substrate	-	0.6362	63.62%
CYP3A4 substrate	+	0.6512	65.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8862	88.62%
CYP3A4 inhibition	-	0.8334	83.34%
CYP2C9 inhibition	-	0.8393	83.93%
CYP2C19 inhibition	-	0.8969	89.69%
CYP2D6 inhibition	-	0.9328	93.28%
CYP1A2 inhibition	-	0.9139	91.39%
CYP2C8 inhibition	-	0.8491	84.91%
CYP inhibitory promiscuity	-	0.9406	94.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7207	72.07%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.9681	96.81%
Skin irritation	+	0.5434	54.34%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4615	46.15%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5051	50.51%
skin sensitisation	-	0.9018	90.18%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.6622	66.22%
Acute Oral Toxicity (c)	III	0.6346	63.46%
Estrogen receptor binding	+	0.7944	79.44%
Androgen receptor binding	+	0.6164	61.64%
Thyroid receptor binding	+	0.6833	68.33%
Glucocorticoid receptor binding	+	0.8330	83.30%
Aromatase binding	+	0.6994	69.94%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8815	88.15%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9878	98.78%

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	98.00%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.73%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.13%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.33%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.47%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.87%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	86.44%	98.03%
CHEMBL4208	P20618	Proteasome component C5	81.09%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721160
• LOTUS: LTS0080818
• wikiData: Q105139978