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[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] octadec-11-enoate

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 25a24d38-6825-4531-bc40-688b2b1d6a38
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids
IUPAC Name [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] octadec-11-enoate
SMILES (Canonical) CCCCCCC=CCCCCCCCCCC(=O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
SMILES (Isomeric) CCCCCCC=CCCCCCCCCCC(=O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
InChI InChI=1S/C30H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)41-30-28(26(37)24(35)21(19-32)40-30)42-29-27(38)25(36)23(34)20(18-31)39-29/h7-8,20-21,23-32,34-38H,2-6,9-19H2,1H3
InChI Key UEMJZJATCGVZEH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H54O12
Molecular Weight 606.70 g/mol
Exact Mass 606.36152715 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 1.19
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] octadec-11-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6553 65.53%
Caco-2 - 0.8773 87.73%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8099 80.99%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.7954 79.54%
OATP1B3 inhibitior + 0.8915 89.15%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8207 82.07%
P-glycoprotein inhibitior - 0.4427 44.27%
P-glycoprotein substrate - 0.8767 87.67%
CYP3A4 substrate + 0.5858 58.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8784 87.84%
CYP3A4 inhibition - 0.8753 87.53%
CYP2C9 inhibition - 0.9068 90.68%
CYP2C19 inhibition - 0.7664 76.64%
CYP2D6 inhibition - 0.9088 90.88%
CYP1A2 inhibition - 0.8692 86.92%
CYP2C8 inhibition - 0.7636 76.36%
CYP inhibitory promiscuity - 0.8864 88.64%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7260 72.60%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.7685 76.85%
Skin corrosion - 0.9627 96.27%
Ames mutagenesis - 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7322 73.22%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.9196 91.96%
skin sensitisation - 0.9053 90.53%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.6994 69.94%
Acute Oral Toxicity (c) III 0.5819 58.19%
Estrogen receptor binding + 0.7542 75.42%
Androgen receptor binding - 0.5353 53.53%
Thyroid receptor binding - 0.6872 68.72%
Glucocorticoid receptor binding - 0.6629 66.29%
Aromatase binding + 0.5892 58.92%
PPAR gamma + 0.5579 55.79%
Honey bee toxicity - 0.8710 87.10%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity + 0.6465 64.65%
Fish aquatic toxicity + 0.9298 92.98%

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 98.65% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.53% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 95.36% 92.50%
CHEMBL2581 P07339 Cathepsin D 94.80% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.34% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.30% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 92.79% 85.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.84% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.45% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.09% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 86.16% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.29% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.05% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.99% 82.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.85% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.00% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.53% 93.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.21% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.04% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.52% 95.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.63% 91.81%
CHEMBL230 P35354 Cyclooxygenase-2 80.43% 89.63%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.08% 92.32%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162927052
LOTUS LTS0048163
wikiData Q105271010