Libertellenone N

Details

• Internal ID: db4c7acc-2e03-4bf0-9e86-c6ce4915860a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (1R,4aR,7R,8S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one
• InChI: InChI=1S/C21H28O4/c1-6-19(2)11-8-13-14(18(19)25-5)15(23)16(24)17-20(3,12-22)9-7-10-21(13,17)4/h6-7,10,18,22,24H,1,8-9,11-12H2,2-5H3/t18-,19+,20+,21-/m1/s1
• InChI Key: HFYHIWBJKGWKIT-IVAOSVALSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₄
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	+	0.5193	51.93%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7375	73.75%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8515	85.15%
OATP1B3 inhibitior	+	0.8315	83.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7593	75.93%
BSEP inhibitior	+	0.6612	66.12%
P-glycoprotein inhibitior	-	0.8278	82.78%
P-glycoprotein substrate	-	0.7899	78.99%
CYP3A4 substrate	+	0.6493	64.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8791	87.91%
CYP3A4 inhibition	-	0.7243	72.43%
CYP2C9 inhibition	-	0.6719	67.19%
CYP2C19 inhibition	-	0.7339	73.39%
CYP2D6 inhibition	-	0.8965	89.65%
CYP1A2 inhibition	-	0.6156	61.56%
CYP2C8 inhibition	-	0.6778	67.78%
CYP inhibitory promiscuity	-	0.7228	72.28%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9420	94.20%
Carcinogenicity (trinary)	Non-required	0.6924	69.24%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9006	90.06%
Skin irritation	-	0.6231	62.31%
Skin corrosion	-	0.9475	94.75%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5434	54.34%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5894	58.94%
skin sensitisation	-	0.8275	82.75%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6211	62.11%
Acute Oral Toxicity (c)	III	0.6731	67.31%
Estrogen receptor binding	+	0.8045	80.45%
Androgen receptor binding	+	0.5739	57.39%
Thyroid receptor binding	+	0.7375	73.75%
Glucocorticoid receptor binding	+	0.7964	79.64%
Aromatase binding	+	0.7373	73.73%
PPAR gamma	+	0.7330	73.30%
Honey bee toxicity	-	0.6888	68.88%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9639	96.39%

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	98.93%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.46%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	95.22%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.59%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.46%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.08%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.49%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.70%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.61%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.59%	95.89%
CHEMBL233	P35372	Mu opioid receptor	85.07%	97.93%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.85%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.10%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.36%	97.25%
CHEMBL1871	P10275	Androgen Receptor	80.63%	96.43%
CHEMBL1951	P21397	Monoamine oxidase A	80.51%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684070
• LOTUS: LTS0250194
• wikiData: Q105027632