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

Details

• Internal ID: 37b18629-8846-4cfa-84f6-cbb58921e989
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [4,5-dihydroxy-2-methyl-6-[[4,5,11,12-tetrahydroxy-33-(3-hydroxy-2-methylbutanoyl)oxy-6-[(3-hydroxy-2-methylbutanoyl)oxymethyl]-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] 11-[3-[3-[3-butanoyloxy-4-hydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)C(C)O)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)COC(=O)C(C)C(C)O)O)O)C)OC5C(C(C(C(O5)C)OC(=O)CCCCCCCCCC(CCCCC)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)OC(=O)CCC)O)O
• SMILES (Isomeric): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)C(C)O)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)COC(=O)C(C)C(C)O)O)O)C)OC5C(C(C(C(O5)C)OC(=O)CCCCCCCCCC(CCCCC)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)OC(=O)CCC)O)O
• InChI: InChI=1S/C94H162O43/c1-14-17-29-36-54(124-89-78(67(107)62(102)49(9)119-89)135-92-80(69(109)64(104)56(42-95)126-92)134-91-82(129-58(98)35-16-3)74(114)76(52(12)122-91)132-87-72(112)66(106)61(101)48(8)118-87)38-31-25-21-19-23-27-33-40-59(99)128-75-51(11)121-88(73(113)71(75)111)133-77-53(13)123-94-84(131-86(116)45(5)47(7)97)83(77)130-60(100)41-34-28-24-20-22-26-32-39-55(37-30-18-15-2)125-90-79(68(108)63(103)50(10)120-90)136-93-81(137-94)70(110)65(105)57(127-93)43-117-85(115)44(4)46(6)96/h44-57,61-84,87-97,101-114H,14-43H2,1-13H3
• InChI Key: NCVXXDJNSCHJBV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₄H₁₆₂O₄₃
• Molecular Weight: 1980.30 g/mol
• Exact Mass: 1980.0523386 g/mol
• Topological Polar Surface Area (TPSA): 623.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 1.25
• H-Bond Acceptor: 43
• H-Bond Donor: 17
• Rotatable Bonds: 40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7458	74.58%
Caco-2	-	0.8588	85.88%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8021	80.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8047	80.47%
OATP1B3 inhibitior	+	0.8585	85.85%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9762	97.62%
P-glycoprotein inhibitior	+	0.7427	74.27%
P-glycoprotein substrate	+	0.7912	79.12%
CYP3A4 substrate	+	0.7417	74.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8881	88.81%
CYP3A4 inhibition	-	0.7512	75.12%
CYP2C9 inhibition	-	0.9109	91.09%
CYP2C19 inhibition	-	0.8343	83.43%
CYP2D6 inhibition	-	0.9435	94.35%
CYP1A2 inhibition	-	0.8878	88.78%
CYP2C8 inhibition	+	0.7769	77.69%
CYP inhibitory promiscuity	-	0.9746	97.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7264	72.64%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.8025	80.25%
Skin corrosion	-	0.9631	96.31%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7665	76.65%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6661	66.61%
skin sensitisation	-	0.9485	94.85%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.9299	92.99%
Acute Oral Toxicity (c)	III	0.5695	56.95%
Estrogen receptor binding	+	0.7997	79.97%
Androgen receptor binding	+	0.6487	64.87%
Thyroid receptor binding	+	0.6367	63.67%
Glucocorticoid receptor binding	+	0.8049	80.49%
Aromatase binding	+	0.6750	67.50%
PPAR gamma	+	0.8193	81.93%
Honey bee toxicity	-	0.6654	66.54%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5036	50.36%
Fish aquatic toxicity	+	0.9122	91.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.25%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.12%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	98.94%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	98.00%	97.79%
CHEMBL5255	O00206	Toll-like receptor 4	97.42%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.03%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.70%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.41%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	95.09%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.18%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.77%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.92%	92.62%
CHEMBL299	P17252	Protein kinase C alpha	92.51%	98.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.41%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.57%	97.25%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.91%	83.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.85%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	90.82%	91.19%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.56%	97.36%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.02%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.68%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.40%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.57%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.29%	95.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.19%	97.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.83%	93.00%
CHEMBL4072	P07858	Cathepsin B	87.32%	93.67%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.09%	96.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.94%	92.86%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.93%	92.88%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.84%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.57%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	86.54%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.51%	99.23%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.15%	82.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.97%	95.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.89%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.59%	95.83%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.48%	96.90%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.04%	94.66%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.04%	97.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.99%	97.47%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.93%	96.61%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.13%	96.37%
CHEMBL2474	P53582	Methionine aminopeptidase 1	82.93%	97.09%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.83%	96.25%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.24%	91.81%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	81.12%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.05%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.60%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.36%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.33%	94.45%
CHEMBL333	P08253	Matrix metalloproteinase-2	80.20%	96.31%
CHEMBL5957	P21589	5'-nucleotidase	80.12%	97.78%

Plants that contains it

• Ipomoea orizabensis

Cross-Links

• PubChem: 56664530
• LOTUS: LTS0109182
• wikiData: Q105177393