Leustroducsin C

Details

• Internal ID: cc6ad76a-6e18-4738-aeb1-a2034274ddfa
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: [(1S,3R)-3-[(1Z,3Z,5R,7R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate
• InChI: InChI=1S/C34H56NO10P/c1-4-27-17-18-33(38)44-30(27)19-20-34(39,21-22-35)31(45-46(40,41)42)24-28(36)14-9-8-12-26-13-10-15-29(23-26)43-32(37)16-7-5-6-11-25(2)3/h8-9,12,14,17-20,25-31,36,39H,4-7,10-11,13,15-16,21-24,35H2,1-3H3,(H2,40,41,42)/b12-8-,14-9-,20-19+/t26-,27+,28+,29+,30+,31-,34?/m1/s1
• InChI Key: WZBZEINGTVLIIY-AVWJJWKNSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₆NO₁₀P
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.36418398 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 5.18
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6195	61.95%
Caco-2	-	0.8662	86.62%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5331	53.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8403	84.03%
OATP1B3 inhibitior	+	0.9268	92.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5118	51.18%
P-glycoprotein inhibitior	+	0.7070	70.70%
P-glycoprotein substrate	+	0.7764	77.64%
CYP3A4 substrate	+	0.7141	71.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8754	87.54%
CYP3A4 inhibition	+	0.6262	62.62%
CYP2C9 inhibition	-	0.7506	75.06%
CYP2C19 inhibition	-	0.7070	70.70%
CYP2D6 inhibition	-	0.8766	87.66%
CYP1A2 inhibition	-	0.8030	80.30%
CYP2C8 inhibition	+	0.7105	71.05%
CYP inhibitory promiscuity	-	0.9217	92.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6028	60.28%
Eye corrosion	-	0.9703	97.03%
Eye irritation	-	0.9244	92.44%
Skin irritation	-	0.7331	73.31%
Skin corrosion	-	0.8963	89.63%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7069	70.69%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8303	83.03%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.9049	90.49%
Acute Oral Toxicity (c)	III	0.5618	56.18%
Estrogen receptor binding	+	0.8133	81.33%
Androgen receptor binding	+	0.5194	51.94%
Thyroid receptor binding	+	0.5185	51.85%
Glucocorticoid receptor binding	+	0.6391	63.91%
Aromatase binding	+	0.5284	52.84%
PPAR gamma	+	0.6446	64.46%
Honey bee toxicity	-	0.7194	71.94%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9380	93.80%

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	99.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.82%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	97.64%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.63%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.29%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.24%	96.38%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.78%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.10%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.97%	95.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.25%	95.58%
CHEMBL5255	O00206	Toll-like receptor 4	93.99%	92.50%
CHEMBL2581	P07339	Cathepsin D	92.66%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.45%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.38%	100.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	92.36%	94.01%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	92.35%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.93%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.39%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.79%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.71%	94.73%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.52%	95.71%
CHEMBL2514	O95665	Neurotensin receptor 2	86.96%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.95%	98.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.94%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.63%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.59%	89.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.43%	90.71%
CHEMBL2996	Q05655	Protein kinase C delta	84.96%	97.79%
CHEMBL237	P41145	Kappa opioid receptor	84.51%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.27%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.98%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.84%	89.34%
CHEMBL4581	P52732	Kinesin-like protein 1	82.11%	93.18%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.75%	80.33%
CHEMBL1871	P10275	Androgen Receptor	81.47%	96.43%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.80%	99.18%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.56%	94.33%

Plants that contains it

• Galbulimima belgraveana

Cross-Links

• PubChem: 139585955
• LOTUS: LTS0107638
• wikiData: Q104997964