Phoslactomycin D

Details

• Internal ID: adb1d208-5e39-4ce7-8bed-35ffe98af276
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 4-methylpentanoate
• SMILES (Canonical): CCC1C=CC(=O)OC1C=CC(CCN)(C(CC(C=CC=CC2CCCC(C2)OC(=O)CCC(C)C)O)OP(=O)(O)O)O
• SMILES (Isomeric): CCC1C=CC(=O)OC1/C=C/C(CCN)(C(CC(/C=C/C=C/C2CCCC(C2)OC(=O)CCC(C)C)O)OP(=O)(O)O)O
• InChI: InChI=1S/C31H50NO10P/c1-4-24-13-15-30(35)41-27(24)16-17-31(36,18-19-32)28(42-43(37,38)39)21-25(33)10-6-5-8-23-9-7-11-26(20-23)40-29(34)14-12-22(2)3/h5-6,8,10,13,15-17,22-28,33,36H,4,7,9,11-12,14,18-21,32H2,1-3H3,(H2,37,38,39)/b8-5+,10-6+,17-16+
• InChI Key: AAYSLXZWMOLRDM-NAOUFDFXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀NO₁₀P
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.31723379 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 4.01
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 17

Synonyms

• 122856-28-4
• [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 4-methylpentanoate
• Pentanoic acid, 4-methyl-, 3-(8-(2-aminoethyl)-10-(3-ethyl-3,6-dihydro-6-oxo-2H-pyran-2-yl)-5,8-dihydroxy-7-(phosphonooxy)-1,3,9-decatrienyl)cyclohexyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6518	65.18%
Caco-2	-	0.8674	86.74%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5510	55.10%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8254	82.54%
OATP1B3 inhibitior	+	0.9291	92.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5229	52.29%
P-glycoprotein inhibitior	+	0.7106	71.06%
P-glycoprotein substrate	+	0.7524	75.24%
CYP3A4 substrate	+	0.7044	70.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8754	87.54%
CYP3A4 inhibition	+	0.5323	53.23%
CYP2C9 inhibition	-	0.7625	76.25%
CYP2C19 inhibition	-	0.7254	72.54%
CYP2D6 inhibition	-	0.8764	87.64%
CYP1A2 inhibition	-	0.8098	80.98%
CYP2C8 inhibition	+	0.6686	66.86%
CYP inhibitory promiscuity	-	0.9108	91.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6001	60.01%
Eye corrosion	-	0.9697	96.97%
Eye irritation	-	0.9356	93.56%
Skin irritation	-	0.7385	73.85%
Skin corrosion	-	0.8965	89.65%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7431	74.31%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8319	83.19%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8817	88.17%
Acute Oral Toxicity (c)	III	0.5620	56.20%
Estrogen receptor binding	+	0.7896	78.96%
Androgen receptor binding	+	0.5205	52.05%
Thyroid receptor binding	-	0.5193	51.93%
Glucocorticoid receptor binding	+	0.6125	61.25%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6356	63.56%
Honey bee toxicity	-	0.6956	69.56%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9296	92.96%

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	99.23%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.54%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.57%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.37%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	97.37%	96.47%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.65%	95.58%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.75%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.43%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.26%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.86%	89.50%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	90.38%	94.01%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.16%	93.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.08%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	89.99%	92.50%
CHEMBL2581	P07339	Cathepsin D	89.56%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.43%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.85%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.14%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.91%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.67%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.11%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	86.04%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.88%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.67%	89.34%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.96%	98.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.88%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.86%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.79%	85.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.54%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.40%	96.00%
CHEMBL2514	O95665	Neurotensin receptor 2	81.81%	100.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.45%	87.67%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.36%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.23%	90.71%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.65%	80.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6439131
• LOTUS: LTS0264601
• wikiData: Q104908458