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

Details

• Internal ID: e4116e0e-8f59-41db-b8f4-cc861ac3c0f4
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(2-methylpropanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate
• InChI: InChI=1S/C54H92O24/c1-11-12-18-21-33-22-19-16-14-13-15-17-20-23-35(57)73-46-43(76-51-41(63)40(62)42(31(9)69-51)74-50(66)27(5)29(7)56)32(10)70-54(47(46)75-48(64)25(2)3)78-45-39(61)37(59)34(24-67-49(65)26(4)28(6)55)72-53(45)77-44-38(60)36(58)30(8)68-52(44)71-33/h25-34,36-47,51-56,58-63H,11-24H2,1-10H3
• InChI Key: NNRCWJQQWDANSU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₂O₂₄
• Molecular Weight: 1125.30 g/mol
• Exact Mass: 1124.59785380 g/mol
• Topological Polar Surface Area (TPSA): 341.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 24
• H-Bond Donor: 8
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6769	67.69%
Caco-2	-	0.8681	86.81%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8848	88.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8220	82.20%
OATP1B3 inhibitior	+	0.7891	78.91%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9484	94.84%
P-glycoprotein inhibitior	+	0.7394	73.94%
P-glycoprotein substrate	+	0.6792	67.92%
CYP3A4 substrate	+	0.7047	70.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	-	0.7665	76.65%
CYP2C9 inhibition	-	0.8493	84.93%
CYP2C19 inhibition	-	0.8168	81.68%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.8283	82.83%
CYP2C8 inhibition	+	0.6557	65.57%
CYP inhibitory promiscuity	-	0.9725	97.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7159	71.59%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9016	90.16%
Skin irritation	-	0.8070	80.70%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.7378	73.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7168	71.68%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6040	60.40%
skin sensitisation	-	0.9278	92.78%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.9510	95.10%
Acute Oral Toxicity (c)	III	0.6220	62.20%
Estrogen receptor binding	+	0.8088	80.88%
Androgen receptor binding	+	0.5822	58.22%
Thyroid receptor binding	+	0.5212	52.12%
Glucocorticoid receptor binding	+	0.7364	73.64%
Aromatase binding	+	0.5773	57.73%
PPAR gamma	+	0.7677	76.77%
Honey bee toxicity	-	0.7449	74.49%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5225	52.25%
Fish aquatic toxicity	+	0.9764	97.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.13%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.00%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.38%	96.47%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.53%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.58%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.27%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.24%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.85%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.99%	83.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.78%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.65%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.24%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.09%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.99%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.64%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.45%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	88.32%	92.50%
CHEMBL5957	P21589	5'-nucleotidase	87.96%	97.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.44%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	86.99%	94.73%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.81%	95.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.12%	97.36%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.73%	96.61%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	84.34%	90.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.72%	95.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.02%	95.17%
CHEMBL1968	P07099	Epoxide hydrolase 1	82.50%	98.57%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.36%	92.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.98%	86.33%
CHEMBL2514	O95665	Neurotensin receptor 2	81.66%	100.00%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.89%	95.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.88%	82.50%
CHEMBL4072	P07858	Cathepsin B	80.86%	93.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.78%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	80.67%	90.17%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.63%	96.25%
CHEMBL2996	Q05655	Protein kinase C delta	80.48%	97.79%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.30%	95.64%

Plants that contains it

• Ipomoea stans

Cross-Links

• PubChem: 72765226
• LOTUS: LTS0176350
• wikiData: Q105182272