8S-Plexaurolone

Details

• Internal ID: 50975994-62be-4610-b1bf-511b8c785df4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: (3S,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione
• InChI: InChI=1S/C20H34O3/c1-13(2)17-8-7-15(4)19(22)9-6-14(3)10-18(21)11-16(5)20(23)12-17/h14-17,20,23H,1,6-12H2,2-5H3/t14-,15+,16+,17+,20+/m0/s1
• InChI Key: WRRSSCSREKJGSQ-VMNRDUPSSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL2313063

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.6002	60.02%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7993	79.93%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8958	89.58%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.6016	60.16%
P-glycoprotein inhibitior	-	0.7562	75.62%
P-glycoprotein substrate	-	0.5852	58.52%
CYP3A4 substrate	+	0.5756	57.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7752	77.52%
CYP3A4 inhibition	-	0.6282	62.82%
CYP2C9 inhibition	-	0.8564	85.64%
CYP2C19 inhibition	-	0.8143	81.43%
CYP2D6 inhibition	-	0.9009	90.09%
CYP1A2 inhibition	-	0.7813	78.13%
CYP2C8 inhibition	-	0.7541	75.41%
CYP inhibitory promiscuity	-	0.9611	96.11%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.6496	64.96%
Eye corrosion	-	0.9612	96.12%
Eye irritation	-	0.8251	82.51%
Skin irritation	+	0.5485	54.85%
Skin corrosion	-	0.9436	94.36%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5165	51.65%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.5084	50.84%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4500	45.00%
Acute Oral Toxicity (c)	III	0.4942	49.42%
Estrogen receptor binding	+	0.6618	66.18%
Androgen receptor binding	-	0.5528	55.28%
Thyroid receptor binding	-	0.5114	51.14%
Glucocorticoid receptor binding	+	0.6571	65.71%
Aromatase binding	-	0.7083	70.83%
PPAR gamma	-	0.6416	64.16%
Honey bee toxicity	-	0.8016	80.16%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9873	98.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.15%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.05%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	91.63%	97.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.33%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.28%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.97%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.77%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.95%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.64%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.96%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.84%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56834596
• LOTUS: LTS0228269
• wikiData: Q105311543