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11-[3-[3-[3,5-Dihydroxy-6-methyl-4-(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-(hydroxymethyl)oxan-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 061f0d37-0ac8-417b-ae36-d8de6005e6cb
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids
IUPAC Name 11-[3-[3-[3,5-dihydroxy-6-methyl-4-(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-(hydroxymethyl)oxan-2-yl]oxyhexadecanoic acid
SMILES (Canonical) CCCCCC(CCCCCCCCCC(=O)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)O)OC4C(C(C(C(O4)C)O)O)O)O
SMILES (Isomeric) CCCCCC(CCCCCCCCCC(=O)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)O)OC4C(C(C(C(O4)C)O)O)O)O
InChI InChI=1S/C40H72O21/c1-4-5-11-14-21(15-12-9-7-6-8-10-13-16-24(43)44)56-39-35(30(50)27(47)22(17-41)57-39)61-40-36(31(51)28(48)23(18-42)58-40)60-38-33(53)34(26(46)20(3)55-38)59-37-32(52)29(49)25(45)19(2)54-37/h19-23,25-42,45-53H,4-18H2,1-3H3,(H,43,44)
InChI Key IIIBAFGYJYVDRT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H72O21
Molecular Weight 889.00 g/mol
Exact Mass 888.45660930 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -2.12
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-[3-[3-[3,5-Dihydroxy-6-methyl-4-(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-(hydroxymethyl)oxan-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 - 0.6790 67.90%
Caco-2 - 0.8733 87.33%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7992 79.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8564 85.64%
OATP1B3 inhibitior + 0.8516 85.16%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5135 51.35%
P-glycoprotein inhibitior + 0.6939 69.39%
P-glycoprotein substrate - 0.6567 65.67%
CYP3A4 substrate + 0.6308 63.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8894 88.94%
CYP3A4 inhibition - 0.7143 71.43%
CYP2C9 inhibition - 0.9085 90.85%
CYP2C19 inhibition - 0.8649 86.49%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.9124 91.24%
CYP2C8 inhibition - 0.7326 73.26%
CYP inhibitory promiscuity - 0.9684 96.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7418 74.18%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.7871 78.71%
Skin corrosion - 0.9669 96.69%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7378 73.78%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9359 93.59%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.6778 67.78%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8464 84.64%
Acute Oral Toxicity (c) III 0.5965 59.65%
Estrogen receptor binding + 0.7544 75.44%
Androgen receptor binding + 0.5799 57.99%
Thyroid receptor binding - 0.5911 59.11%
Glucocorticoid receptor binding - 0.4826 48.26%
Aromatase binding + 0.6314 63.14%
PPAR gamma + 0.6200 62.00%
Honey bee toxicity - 0.8421 84.21%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5648 56.48%
Fish aquatic toxicity + 0.8126 81.26%

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 98.27% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.75% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 94.13% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.06% 93.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.87% 97.36%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.83% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.60% 97.29%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.12% 97.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.03% 85.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.68% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 85.16% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.04% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.32% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.71% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.15% 92.32%
CHEMBL340 P08684 Cytochrome P450 3A4 81.38% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.09% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.58% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.53% 94.33%
CHEMBL1907 P15144 Aminopeptidase N 80.47% 93.31%
CHEMBL4374 Q9Y5X4 Photoreceptor-specific nuclear receptor 80.42% 85.00%
CHEMBL3776 Q14790 Caspase-8 80.21% 97.06%

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.
Cuscuta chinensis

Cross-Links

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PubChem 162918361
LOTUS LTS0026197
wikiData Q105113506