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11-[3-[3-[3,4-Dihydroxy-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]oxyhexadecanoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 440a6ee7-8b91-4042-a1d6-9269920e9929
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name 11-[3-[3-[3,4-dihydroxy-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]oxyhexadecanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H72O20/c1-5-6-12-15-22(16-13-10-8-7-9-11-14-17-24(42)43)56-39-35(29(48)26(45)20(3)54-39)60-40-36(30(49)27(46)23(18-41)57-40)59-38-33(52)31(50)34(21(4)55-38)58-37-32(51)28(47)25(44)19(2)53-37/h19-23,25-41,44-52H,5-18H2,1-4H3,(H,42,43)
InChI Key DGBZNFIHNGAZOG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H72O20
Molecular Weight 873.00 g/mol
Exact Mass 872.46169468 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -1.10
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-[3-[3-[3,4-Dihydroxy-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]oxyhexadecanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5982 59.82%
Caco-2 - 0.8758 87.58%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8164 81.64%
OATP2B1 inhibitior - 0.8655 86.55%
OATP1B1 inhibitior + 0.8550 85.50%
OATP1B3 inhibitior + 0.8356 83.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.4784 47.84%
P-glycoprotein inhibitior + 0.7017 70.17%
P-glycoprotein substrate - 0.6708 67.08%
CYP3A4 substrate + 0.6317 63.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8894 88.94%
CYP3A4 inhibition - 0.6538 65.38%
CYP2C9 inhibition - 0.8922 89.22%
CYP2C19 inhibition - 0.8617 86.17%
CYP2D6 inhibition - 0.9321 93.21%
CYP1A2 inhibition - 0.9006 90.06%
CYP2C8 inhibition - 0.7619 76.19%
CYP inhibitory promiscuity - 0.9586 95.86%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7695 76.95%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.7651 76.51%
Skin corrosion - 0.9650 96.50%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7441 74.41%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9188 91.88%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8133 81.33%
Acute Oral Toxicity (c) III 0.5950 59.50%
Estrogen receptor binding + 0.7715 77.15%
Androgen receptor binding + 0.5241 52.41%
Thyroid receptor binding - 0.5931 59.31%
Glucocorticoid receptor binding - 0.4783 47.83%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.6575 65.75%
Honey bee toxicity - 0.8385 83.85%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5748 57.48%
Fish aquatic toxicity + 0.8498 84.98%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3060 Q9Y345 Glycine transporter 2 98.25% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.03% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.31% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.43% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 94.13% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.99% 93.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.55% 97.36%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.50% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.06% 97.29%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.53% 97.86%
CHEMBL3401 O75469 Pregnane X receptor 86.19% 94.73%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.01% 85.94%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.32% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.22% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.37% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.15% 92.32%
CHEMBL340 P08684 Cytochrome P450 3A4 81.63% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.52% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.09% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.58% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.27% 86.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.19% 92.86%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Convolvulus scammonia
Ipomoea stans

Cross-Links

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PubChem 14704609
LOTUS LTS0109757
wikiData Q104978552