[4,5,11,12-Tetrahydroxy-13,31-dimethyl-6-(2-methylbutanoyloxymethyl)-27-oxo-17-pentyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 3-hydroxy-2-methylbutanoate

Details

• Internal ID: 99e04b3a-8a2e-4192-afa3-588814ef0588
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [4,5,11,12-tetrahydroxy-13,31-dimethyl-6-(2-methylbutanoyloxymethyl)-27-oxo-17-pentyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 3-hydroxy-2-methylbutanoate
• InChI: InChI=1S/C50H86O22/c1-9-11-17-20-30-21-18-15-13-12-14-16-19-22-32(52)68-43-40(70-47-39(59)36(56)33(53)27(6)63-47)29(8)65-50(44(43)69-46(61)25(4)26(5)51)72-42-38(58)35(55)31(23-62-45(60)24(3)10-2)67-49(42)71-41-37(57)34(54)28(7)64-48(41)66-30/h24-31,33-44,47-51,53-59H,9-23H2,1-8H3
• InChI Key: IAQOYZCWIWOHHZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₆O₂₂
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1038.56107437 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 22
• H-Bond Donor: 8
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6397	63.97%
Caco-2	-	0.8696	86.96%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8367	83.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8211	82.11%
OATP1B3 inhibitior	+	0.8291	82.91%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8857	88.57%
P-glycoprotein inhibitior	+	0.7196	71.96%
P-glycoprotein substrate	+	0.6804	68.04%
CYP3A4 substrate	+	0.7015	70.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	-	0.7594	75.94%
CYP2C9 inhibition	-	0.9061	90.61%
CYP2C19 inhibition	-	0.8416	84.16%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	-	0.8796	87.96%
CYP2C8 inhibition	+	0.6679	66.79%
CYP inhibitory promiscuity	-	0.9653	96.53%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7446	74.46%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9039	90.39%
Skin irritation	-	0.7752	77.52%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.7278	72.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6860	68.60%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5735	57.35%
skin sensitisation	-	0.9336	93.36%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.9596	95.96%
Acute Oral Toxicity (c)	III	0.5797	57.97%
Estrogen receptor binding	+	0.8357	83.57%
Androgen receptor binding	+	0.5914	59.14%
Thyroid receptor binding	-	0.5109	51.09%
Glucocorticoid receptor binding	+	0.7064	70.64%
Aromatase binding	+	0.6010	60.10%
PPAR gamma	+	0.7263	72.63%
Honey bee toxicity	-	0.7540	75.40%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5375	53.75%
Fish aquatic toxicity	+	0.9605	96.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.32%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.34%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.84%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.93%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.17%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.10%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.26%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	90.96%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.05%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.54%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.24%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.81%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.75%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.51%	96.38%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.00%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.22%	95.89%
CHEMBL5957	P21589	5'-nucleotidase	87.01%	97.78%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	86.30%	90.24%
CHEMBL340	P08684	Cytochrome P450 3A4	86.19%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.90%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	85.79%	94.73%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.07%	95.71%
CHEMBL2996	Q05655	Protein kinase C delta	83.54%	97.79%
CHEMBL1968	P07099	Epoxide hydrolase 1	83.10%	98.57%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.07%	96.61%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.68%	95.64%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.28%	96.77%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.11%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.00%	86.33%
CHEMBL2514	O95665	Neurotensin receptor 2	81.86%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.43%	96.90%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.05%	97.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.92%	96.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.88%	82.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.86%	99.23%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.12%	80.33%

Plants that contains it

• Ipomoea orizabensis

Cross-Links

• PubChem: 73817344
• LOTUS: LTS0077384
• wikiData: Q105344161