Libertellenone E

Details

• Internal ID: 304fa48b-57d5-47be-9403-435bea0f9e05
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1R,2S,5R,11S,12R,15R)-5-ethenyl-2,11,15-trihydroxy-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-6,9(16)-dien-8-one
• InChI: InChI=1S/C20H26O5/c1-5-17(2)8-9-20(24)11(10-17)13(22)14-15-18(3,16(23)25-14)7-6-12(21)19(15,20)4/h5,10,12,16,21,23-24H,1,6-9H2,2-4H3/t12-,16+,17+,18-,19+,20-/m1/s1
• InChI Key: HLWYVYSGPCXCSB-ROEDYFHJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEBI:68196
• CHEMBL1812031
• Q27136689

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9802	98.02%
Caco-2	+	0.6475	64.75%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6215	62.15%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.9011	90.11%
OATP1B3 inhibitior	+	0.8468	84.68%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5321	53.21%
BSEP inhibitior	-	0.5304	53.04%
P-glycoprotein inhibitior	-	0.8519	85.19%
P-glycoprotein substrate	-	0.7489	74.89%
CYP3A4 substrate	+	0.6230	62.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8468	84.68%
CYP3A4 inhibition	-	0.6869	68.69%
CYP2C9 inhibition	-	0.8718	87.18%
CYP2C19 inhibition	-	0.8563	85.63%
CYP2D6 inhibition	-	0.9362	93.62%
CYP1A2 inhibition	-	0.7145	71.45%
CYP2C8 inhibition	-	0.7927	79.27%
CYP inhibitory promiscuity	-	0.8905	89.05%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4749	47.49%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9405	94.05%
Skin irritation	+	0.6471	64.71%
Skin corrosion	-	0.8871	88.71%
Ames mutagenesis	-	0.6040	60.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.5772	57.72%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6398	63.98%
skin sensitisation	-	0.8103	81.03%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5169	51.69%
Acute Oral Toxicity (c)	III	0.3604	36.04%
Estrogen receptor binding	+	0.6468	64.68%
Androgen receptor binding	+	0.6970	69.70%
Thyroid receptor binding	+	0.7119	71.19%
Glucocorticoid receptor binding	+	0.7463	74.63%
Aromatase binding	+	0.7252	72.52%
PPAR gamma	+	0.6382	63.82%
Honey bee toxicity	-	0.7917	79.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9823	98.23%

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	95.84%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.18%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.12%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.61%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.56%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.33%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.90%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.94%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.78%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.62%	94.75%
CHEMBL1871	P10275	Androgen Receptor	82.60%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53468287
• LOTUS: LTS0223979
• wikiData: Q27136689