Aphidicolin A25

Details

• Internal ID: 45a221ea-729d-4db9-ba7c-251b4cf59456
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids
• IUPAC Name: (1S,2S,5R,6R,7R,12S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-10-ene-13-carboxylic acid
• InChI: InChI=1S/C20H30O5/c1-17(11-21)14-4-3-12-9-13-10-19(12,7-8-20(13,25)16(23)24)18(14,2)6-5-15(17)22/h9,13-15,21-22,25H,3-8,10-11H2,1-2H3,(H,23,24)/t13-,14+,15-,17+,18+,19+,20-/m1/s1
• InChI Key: CRKXFQVLMHNMQV-SQFSKDKGSA-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): 98.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.10
• 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	+	0.9635	96.35%
Caco-2	+	0.5923	59.23%
Blood Brain Barrier	+	0.5891	58.91%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7988	79.88%
OATP2B1 inhibitior	-	0.8667	86.67%
OATP1B1 inhibitior	+	0.8910	89.10%
OATP1B3 inhibitior	+	0.8499	84.99%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6390	63.90%
BSEP inhibitior	+	0.5886	58.86%
P-glycoprotein inhibitior	-	0.9081	90.81%
P-glycoprotein substrate	-	0.6519	65.19%
CYP3A4 substrate	+	0.6484	64.84%
CYP2C9 substrate	-	0.8048	80.48%
CYP2D6 substrate	-	0.8592	85.92%
CYP3A4 inhibition	-	0.9549	95.49%
CYP2C9 inhibition	-	0.8424	84.24%
CYP2C19 inhibition	-	0.8731	87.31%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.8913	89.13%
CYP2C8 inhibition	-	0.6091	60.91%
CYP inhibitory promiscuity	-	0.9500	95.00%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7169	71.69%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.9494	94.94%
Skin irritation	+	0.5458	54.58%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7773	77.73%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6848	68.48%
skin sensitisation	-	0.9107	91.07%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7228	72.28%
Acute Oral Toxicity (c)	III	0.6742	67.42%
Estrogen receptor binding	+	0.8035	80.35%
Androgen receptor binding	+	0.6471	64.71%
Thyroid receptor binding	+	0.6949	69.49%
Glucocorticoid receptor binding	+	0.8362	83.62%
Aromatase binding	+	0.7941	79.41%
PPAR gamma	+	0.5185	51.85%
Honey bee toxicity	-	0.9304	93.04%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9856	98.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	93.66%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.88%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.51%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.04%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.43%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.01%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.48%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.20%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.20%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.58%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.01%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.74%	93.04%
CHEMBL5028	O14672	ADAM10	80.18%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721115
• LOTUS: LTS0043855
• wikiData: Q104968583