Entilin B

Details

• Internal ID: c4082122-948c-4142-a426-435769538bc9
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: [(1R,3R,7R,8S,9S,11R,13R,14R,16S,18R)-13-(furan-3-yl)-3,16-dihydroxy-4,6,6,14-tetramethyl-11-propan-2-yl-2,10,12,20-tetraoxahexacyclo[9.6.2.17,16.01,9.03,8.014,18]icos-4-en-8-yl] acetate
• InChI: InChI=1S/C29H38O9/c1-15(2)27-11-19-24(7,20(35-27)18-8-9-33-12-18)13-25(31)14-26(19)22(37-27)28(34-17(4)30)21(36-25)23(5,6)10-16(3)29(28,32)38-26/h8-10,12,15,19-22,31-32H,11,13-14H2,1-7H3/t19-,20+,21-,22+,24-,25+,26-,27-,28+,29-/m1/s1
• InChI Key: MQGQZGHRAMJAAF-GBYJIVAESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₈O₉
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.25158279 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• NSC683482
• CHEMBL1970123
• NSC-683482

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	-	0.6766	67.66%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7040	70.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7988	79.88%
OATP1B3 inhibitior	+	0.8301	83.01%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6456	64.56%
P-glycoprotein inhibitior	+	0.6499	64.99%
P-glycoprotein substrate	+	0.5163	51.63%
CYP3A4 substrate	+	0.6883	68.83%
CYP2C9 substrate	-	0.8044	80.44%
CYP2D6 substrate	-	0.8585	85.85%
CYP3A4 inhibition	+	0.6181	61.81%
CYP2C9 inhibition	-	0.7775	77.75%
CYP2C19 inhibition	-	0.7028	70.28%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	-	0.8105	81.05%
CYP2C8 inhibition	+	0.6376	63.76%
CYP inhibitory promiscuity	-	0.7253	72.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4274	42.74%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.8961	89.61%
Skin irritation	-	0.6086	60.86%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7189	71.89%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5913	59.13%
skin sensitisation	-	0.8049	80.49%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7197	71.97%
Acute Oral Toxicity (c)	I	0.7299	72.99%
Estrogen receptor binding	+	0.8367	83.67%
Androgen receptor binding	+	0.7605	76.05%
Thyroid receptor binding	+	0.6447	64.47%
Glucocorticoid receptor binding	+	0.7298	72.98%
Aromatase binding	+	0.7709	77.09%
PPAR gamma	+	0.6762	67.62%
Honey bee toxicity	-	0.8114	81.14%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9960	99.60%

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	98.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.26%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.82%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.91%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.40%	94.73%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.13%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.70%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	85.48%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.66%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.41%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.14%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.88%	95.89%

Plants that contains it

• Entandrophragma utile

Cross-Links

• PubChem: 5469124
• LOTUS: LTS0258219
• wikiData: Q105170001