Penicieudesmol A

Details

• Internal ID: d30a699e-cb11-4708-9a8a-ec40b8c87bb9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (1S,2S,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,2-diol
• InChI: InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4)12(8-11)10(3)7-13(16)14(15)17/h10-14,16-17H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+/m0/s1
• InChI Key: ZDQFHQGPMDPDNY-PMKSJIGOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• 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	+	0.9926	99.26%
Caco-2	+	0.5929	59.29%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5043	50.43%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.9492	94.92%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8670	86.70%
P-glycoprotein inhibitior	-	0.9377	93.77%
P-glycoprotein substrate	-	0.7371	73.71%
CYP3A4 substrate	+	0.6050	60.50%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7127	71.27%
CYP3A4 inhibition	-	0.7142	71.42%
CYP2C9 inhibition	-	0.8661	86.61%
CYP2C19 inhibition	-	0.6187	61.87%
CYP2D6 inhibition	-	0.9365	93.65%
CYP1A2 inhibition	-	0.7818	78.18%
CYP2C8 inhibition	-	0.9083	90.83%
CYP inhibitory promiscuity	-	0.9002	90.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5885	58.85%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8333	83.33%
Skin irritation	+	0.5329	53.29%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5729	57.29%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6234	62.34%
skin sensitisation	-	0.5310	53.10%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7362	73.62%
Acute Oral Toxicity (c)	III	0.7454	74.54%
Estrogen receptor binding	-	0.4765	47.65%
Androgen receptor binding	-	0.5164	51.64%
Thyroid receptor binding	-	0.5368	53.68%
Glucocorticoid receptor binding	-	0.4846	48.46%
Aromatase binding	-	0.6457	64.57%
PPAR gamma	-	0.7897	78.97%
Honey bee toxicity	-	0.8345	83.45%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9864	98.64%

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	95.41%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.41%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.49%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	86.27%	83.82%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.96%	82.69%
CHEMBL1871	P10275	Androgen Receptor	84.16%	96.43%
CHEMBL226	P30542	Adenosine A1 receptor	83.81%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	83.36%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.23%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.78%	92.94%
CHEMBL233	P35372	Mu opioid receptor	80.33%	97.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590591
• LOTUS: LTS0258054
• wikiData: Q105372570