Limbatenolide E

Details

• Internal ID: 08d04f59-deda-4ed8-b0eb-f1f704d78d58
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1S,13R,16S,20R)-1,16-dimethyl-8,14-dioxapentacyclo[11.6.1.02,11.05,9.016,20]icosa-2(11),5,9-triene-7,15-dione
• InChI: InChI=1S/C20H22O4/c1-19-6-3-7-20(2)17(19)15(24-18(20)22)9-12-8-14-11(4-5-13(12)19)10-16(21)23-14/h8,10,15,17H,3-7,9H2,1-2H3/t15-,17-,19-,20+/m1/s1
• InChI Key: BMVREYKIVKWOCQ-QOJCHSLYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₄
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.59
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• (1S,13R,16S,20R)-1,16-Dimethyl-8,14-dioxapentacyclo[11.6.1.02,11.05,9.016,20]icosa-2(11),5,9-triene-7,15-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.7295	72.95%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7898	78.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8428	84.28%
OATP1B3 inhibitior	+	0.9685	96.85%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.7175	71.75%
P-glycoprotein inhibitior	-	0.5625	56.25%
P-glycoprotein substrate	-	0.8362	83.62%
CYP3A4 substrate	+	0.5874	58.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9000	90.00%
CYP3A4 inhibition	-	0.7960	79.60%
CYP2C9 inhibition	-	0.9328	93.28%
CYP2C19 inhibition	-	0.9357	93.57%
CYP2D6 inhibition	-	0.9437	94.37%
CYP1A2 inhibition	-	0.5869	58.69%
CYP2C8 inhibition	-	0.7795	77.95%
CYP inhibitory promiscuity	-	0.9054	90.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5050	50.50%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9005	90.05%
Skin irritation	+	0.5109	51.09%
Skin corrosion	-	0.8362	83.62%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6773	67.73%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.7254	72.54%
skin sensitisation	-	0.7678	76.78%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.6195	61.95%
Acute Oral Toxicity (c)	III	0.6641	66.41%
Estrogen receptor binding	+	0.8749	87.49%
Androgen receptor binding	+	0.6694	66.94%
Thyroid receptor binding	-	0.5273	52.73%
Glucocorticoid receptor binding	+	0.7620	76.20%
Aromatase binding	+	0.8008	80.08%
PPAR gamma	+	0.7620	76.20%
Honey bee toxicity	-	0.7994	79.94%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9966	99.66%

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	92.08%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.48%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.63%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.19%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.32%	99.23%
CHEMBL2581	P07339	Cathepsin D	87.94%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.53%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.67%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.73%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.73%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16215145
• LOTUS: LTS0161914
• wikiData: Q104938614