Aphidicolin A26

Details

• Internal ID: 0d910056-9299-4f3e-98a1-7a934ea5ed0e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids
• IUPAC Name: (1S,2S,5R,6R,7R,12R,13S)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-10-ene-5,12,13-triol
• InChI: InChI=1S/C20H32O5/c1-16(11-21)14-4-3-13-9-20(25)10-18(13,7-8-19(20,24)12-22)17(14,2)6-5-15(16)23/h9,14-15,21-25H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1
• InChI Key: CHDOQMAWTUYFRS-DTMQFJJTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• 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	+	0.6161	61.61%
Blood Brain Barrier	+	0.6287	62.87%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5790	57.90%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8967	89.67%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6917	69.17%
BSEP inhibitior	-	0.5805	58.05%
P-glycoprotein inhibitior	-	0.9328	93.28%
P-glycoprotein substrate	-	0.7131	71.31%
CYP3A4 substrate	+	0.6326	63.26%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.7820	78.20%
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	-	0.6191	61.91%
CYP inhibitory promiscuity	-	0.9376	93.76%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6995	69.95%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9335	93.35%
Skin irritation	-	0.5919	59.19%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	-	0.6807	68.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.6118	61.18%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6749	67.49%
skin sensitisation	-	0.8925	89.25%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6986	69.86%
Acute Oral Toxicity (c)	III	0.6329	63.29%
Estrogen receptor binding	+	0.7616	76.16%
Androgen receptor binding	+	0.7463	74.63%
Thyroid receptor binding	+	0.6480	64.80%
Glucocorticoid receptor binding	+	0.7333	73.33%
Aromatase binding	+	0.7509	75.09%
PPAR gamma	-	0.5264	52.64%
Honey bee toxicity	-	0.9060	90.60%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
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
CHEMBL1994	P08235	Mineralocorticoid receptor	91.81%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.73%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.79%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.69%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.66%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.20%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.48%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.88%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.57%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.17%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.02%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.01%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721116
• LOTUS: LTS0116673
• wikiData: Q104958672