Libertellenone F

Details

• Internal ID: 206cee12-96ed-4cc6-890d-ee4e35c79d5b
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1R,2S,5R,12R,15R)-5-ethenyl-2,15-dihydroxy-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-6,9(16)-dien-8-one
• InChI: InChI=1S/C20H26O4/c1-5-17(2)8-9-20(23)12(10-17)14(22)15-16-18(3,11-24-15)7-6-13(21)19(16,20)4/h5,10,13,21,23H,1,6-9,11H2,2-4H3/t13-,17+,18+,19+,20-/m1/s1
• InChI Key: ZVMOVDFPTOHIGA-CNVPOBLBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEBI:68197
• CHEMBL1812032
• Q27136691

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.7312	73.12%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7167	71.67%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.5998	59.98%
BSEP inhibitior	+	0.7059	70.59%
P-glycoprotein inhibitior	-	0.8483	84.83%
P-glycoprotein substrate	-	0.6952	69.52%
CYP3A4 substrate	+	0.6101	61.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8248	82.48%
CYP3A4 inhibition	-	0.8270	82.70%
CYP2C9 inhibition	-	0.8603	86.03%
CYP2C19 inhibition	-	0.8770	87.70%
CYP2D6 inhibition	-	0.9342	93.42%
CYP1A2 inhibition	-	0.8321	83.21%
CYP2C8 inhibition	-	0.8049	80.49%
CYP inhibitory promiscuity	-	0.8996	89.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5441	54.41%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9365	93.65%
Skin irritation	+	0.6077	60.77%
Skin corrosion	-	0.9328	93.28%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5744	57.44%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6406	64.06%
skin sensitisation	-	0.8850	88.50%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5312	53.12%
Acute Oral Toxicity (c)	III	0.6137	61.37%
Estrogen receptor binding	+	0.7080	70.80%
Androgen receptor binding	+	0.7004	70.04%
Thyroid receptor binding	+	0.6675	66.75%
Glucocorticoid receptor binding	+	0.7633	76.33%
Aromatase binding	+	0.7276	72.76%
PPAR gamma	+	0.6269	62.69%
Honey bee toxicity	-	0.8093	80.93%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9850	98.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.88%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.09%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	92.01%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.45%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.94%	83.57%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.91%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.49%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.39%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.75%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.94%	99.23%
CHEMBL1871	P10275	Androgen Receptor	84.26%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.90%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.16%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.28%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53388301
• LOTUS: LTS0029441
• wikiData: Q27136691