Penicieudesmol C

Details

• Internal ID: a271aa12-1778-4970-be05-fd17f12bab68
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (1S,2S,4S,4aR,6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,2,4a-triol
• InChI: InChI=1S/C15H26O3/c1-9(2)11-5-6-14(4)13(17)12(16)7-10(3)15(14,18)8-11/h10-13,16-18H,1,5-8H2,2-4H3/t10-,11+,12-,13+,14-,15+/m0/s1
• InChI Key: ZPZGGVVOEUMVOB-ZLCQRPCESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9801	98.01%
Caco-2	+	0.5094	50.94%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4641	46.41%
OATP2B1 inhibitior	-	0.8480	84.80%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9033	90.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8567	85.67%
P-glycoprotein inhibitior	-	0.9435	94.35%
P-glycoprotein substrate	-	0.6719	67.19%
CYP3A4 substrate	+	0.5675	56.75%
CYP2C9 substrate	-	0.5858	58.58%
CYP2D6 substrate	-	0.7545	75.45%
CYP3A4 inhibition	-	0.7892	78.92%
CYP2C9 inhibition	-	0.8102	81.02%
CYP2C19 inhibition	-	0.6699	66.99%
CYP2D6 inhibition	-	0.9385	93.85%
CYP1A2 inhibition	-	0.8346	83.46%
CYP2C8 inhibition	-	0.8913	89.13%
CYP inhibitory promiscuity	-	0.9199	91.99%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5842	58.42%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8483	84.83%
Skin irritation	+	0.5308	53.08%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	-	0.8237	82.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5501	55.01%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5426	54.26%
skin sensitisation	-	0.6642	66.42%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5883	58.83%
Acute Oral Toxicity (c)	I	0.4178	41.78%
Estrogen receptor binding	+	0.6144	61.44%
Androgen receptor binding	-	0.5807	58.07%
Thyroid receptor binding	-	0.5880	58.80%
Glucocorticoid receptor binding	+	0.6051	60.51%
Aromatase binding	+	0.5640	56.40%
PPAR gamma	-	0.7509	75.09%
Honey bee toxicity	-	0.8585	85.85%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.08%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.85%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.56%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.82%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.26%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.21%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.09%	91.49%
CHEMBL2996	Q05655	Protein kinase C delta	85.21%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.83%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.75%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.28%	85.14%
CHEMBL1871	P10275	Androgen Receptor	82.00%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.06%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590593
• LOTUS: LTS0257516
• wikiData: Q105381341