Physordinose B

Details

• Internal ID: e2d4b14a-9c90-4513-a632-6b494fc744b0
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate
• SMILES (Canonical): CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2(C(C(C(O2)CO)O)OCC(C)C)CO)CO)O)OCC(C)C
• SMILES (Isomeric): CCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OCC(C)C)CO)CO)O)OCC(C)C
• InChI: InChI=1S/C32H60O12/c1-6-7-8-9-10-11-12-13-14-15-25(36)42-29-28(39-18-21(2)3)26(37)23(16-33)41-31(29)44-32(20-35)30(40-19-22(4)5)27(38)24(17-34)43-32/h21-24,26-31,33-35,37-38H,6-20H2,1-5H3/t23-,24-,26-,27-,28+,29-,30+,31-,32+/m1/s1
• InChI Key: LDHCLCWQACPBNN-LPNXLYBNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₆₀O₁₂
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.40847734 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 12
• H-Bond Donor: 5
• Rotatable Bonds: 22

Synonyms

• CHEMBL1171816

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5346	53.46%
Caco-2	-	0.8354	83.54%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8333	83.33%
OATP2B1 inhibitior	-	0.5713	57.13%
OATP1B1 inhibitior	+	0.8405	84.05%
OATP1B3 inhibitior	+	0.9214	92.14%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6404	64.04%
P-glycoprotein inhibitior	+	0.6299	62.99%
P-glycoprotein substrate	-	0.5777	57.77%
CYP3A4 substrate	+	0.6439	64.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8941	89.41%
CYP3A4 inhibition	-	0.6964	69.64%
CYP2C9 inhibition	-	0.8260	82.60%
CYP2C19 inhibition	-	0.8252	82.52%
CYP2D6 inhibition	-	0.9315	93.15%
CYP1A2 inhibition	-	0.9017	90.17%
CYP2C8 inhibition	-	0.5978	59.78%
CYP inhibitory promiscuity	-	0.8727	87.27%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6674	66.74%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9049	90.49%
Skin irritation	-	0.7883	78.83%
Skin corrosion	-	0.9587	95.87%
Ames mutagenesis	-	0.8379	83.79%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.9209	92.09%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6513	65.13%
Acute Oral Toxicity (c)	III	0.5531	55.31%
Estrogen receptor binding	+	0.6992	69.92%
Androgen receptor binding	+	0.6234	62.34%
Thyroid receptor binding	-	0.6301	63.01%
Glucocorticoid receptor binding	-	0.5352	53.52%
Aromatase binding	+	0.6376	63.76%
PPAR gamma	+	0.5397	53.97%
Honey bee toxicity	-	0.8012	80.12%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5586	55.86%
Fish aquatic toxicity	+	0.8520	85.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL299	P17252	Protein kinase C alpha	99.05%	98.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.52%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	97.31%	97.79%
CHEMBL230	P35354	Cyclooxygenase-2	97.14%	89.63%
CHEMBL2581	P07339	Cathepsin D	97.11%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	96.90%	85.94%
CHEMBL5255	O00206	Toll-like receptor 4	96.06%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.61%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.57%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.63%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.56%	91.11%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	93.35%	82.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.87%	91.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.15%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.45%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.75%	96.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.47%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	88.97%	87.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.38%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.34%	95.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.03%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.55%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.43%	96.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.86%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	84.85%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	84.48%	91.19%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.25%	89.05%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.03%	94.33%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.34%	92.32%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.30%	97.47%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.97%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.29%	83.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.98%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	80.82%	94.73%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.07%	80.33%

Plants that contains it

• Physalis sordida

Cross-Links

• PubChem: 46872009
• NPASS: NPC308096
• ChEMBL: CHEMBL1171816
• LOTUS: LTS0074005
• wikiData: Q105150215