Penicieudesmol E

Details

• Internal ID: 4b5031f1-f24c-4a42-b23e-6483433cffa4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (1R,2R,4R,4aR,6S,8aS)-6-(1,2-dihydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,2-diol
• InChI: InChI=1S/C15H28O4/c1-9-6-12(17)13(18)14(2)5-4-10(7-11(9)14)15(3,19)8-16/h9-13,16-19H,4-8H2,1-3H3/t9-,10+,11-,12-,13+,14+,15?/m1/s1
• InChI Key: CRXFQLRTUUVXSD-ORPFEIRQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₄
• Molecular Weight: 272.38 g/mol
• Exact Mass: 272.19875937 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.91
• 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	+	0.9678	96.78%
Caco-2	-	0.6054	60.54%
Blood Brain Barrier	-	0.5365	53.65%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6882	68.82%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9269	92.69%
OATP1B3 inhibitior	+	0.9142	91.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6833	68.33%
BSEP inhibitior	-	0.7588	75.88%
P-glycoprotein inhibitior	-	0.9164	91.64%
P-glycoprotein substrate	-	0.7850	78.50%
CYP3A4 substrate	+	0.6299	62.99%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7575	75.75%
CYP3A4 inhibition	-	0.6627	66.27%
CYP2C9 inhibition	-	0.8736	87.36%
CYP2C19 inhibition	-	0.8953	89.53%
CYP2D6 inhibition	-	0.9665	96.65%
CYP1A2 inhibition	-	0.7487	74.87%
CYP2C8 inhibition	-	0.7998	79.98%
CYP inhibitory promiscuity	-	0.9629	96.29%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7741	77.41%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8999	89.99%
Skin irritation	-	0.6074	60.74%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6977	69.77%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5173	51.73%
skin sensitisation	-	0.8353	83.53%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8364	83.64%
Acute Oral Toxicity (c)	III	0.6389	63.89%
Estrogen receptor binding	+	0.7751	77.51%
Androgen receptor binding	-	0.5151	51.51%
Thyroid receptor binding	+	0.6556	65.56%
Glucocorticoid receptor binding	+	0.7442	74.42%
Aromatase binding	+	0.5865	58.65%
PPAR gamma	-	0.7376	73.76%
Honey bee toxicity	-	0.8816	88.16%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8975	89.75%

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	99.59%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.20%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	93.98%	97.79%
CHEMBL1871	P10275	Androgen Receptor	92.32%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.70%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.70%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.28%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.34%	96.61%
CHEMBL233	P35372	Mu opioid receptor	85.30%	97.93%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.99%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	84.45%	98.10%
CHEMBL2581	P07339	Cathepsin D	84.44%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	81.79%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682530
• LOTUS: LTS0117785
• wikiData: Q105103140