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Methyl 14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate

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 d39e5202-a421-4989-aa61-2e53f78265b2
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids
IUPAC Name methyl 14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate
SMILES (Canonical) CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)CCC=C(C)CC(C=C(C)C(=O)OC)O
SMILES (Isomeric) CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)CCC=C(C)CC(C=C(C)C(=O)OC)O
InChI InChI=1S/C33H54O14/c1-7-33(5,13-9-12-18(2)10-8-11-19(3)14-21(36)15-20(4)30(42)43-6)47-32-29(27(40)25(38)23(17-35)45-32)46-31-28(41)26(39)24(37)22(16-34)44-31/h7,11-12,15,21-29,31-32,34-41H,1,8-10,13-14,16-17H2,2-6H3
InChI Key LAMRTXHVEXWMOH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54O14
Molecular Weight 674.80 g/mol
Exact Mass 674.35135639 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -0.10
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6021 60.21%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8043 80.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8654 86.54%
OATP1B3 inhibitior + 0.8272 82.72%
MATE1 inhibitior - 0.8612 86.12%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7045 70.45%
P-glycoprotein inhibitior + 0.6969 69.69%
P-glycoprotein substrate - 0.5746 57.46%
CYP3A4 substrate + 0.6912 69.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8813 88.13%
CYP3A4 inhibition - 0.9223 92.23%
CYP2C9 inhibition - 0.8844 88.44%
CYP2C19 inhibition - 0.8544 85.44%
CYP2D6 inhibition - 0.9451 94.51%
CYP1A2 inhibition - 0.9075 90.75%
CYP2C8 inhibition + 0.5285 52.85%
CYP inhibitory promiscuity - 0.9761 97.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7038 70.38%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9205 92.05%
Skin irritation - 0.6514 65.14%
Skin corrosion - 0.9518 95.18%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7654 76.54%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6890 68.90%
skin sensitisation - 0.8753 87.53%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.7548 75.48%
Acute Oral Toxicity (c) III 0.5857 58.57%
Estrogen receptor binding + 0.7475 74.75%
Androgen receptor binding + 0.5432 54.32%
Thyroid receptor binding - 0.5383 53.83%
Glucocorticoid receptor binding + 0.5839 58.39%
Aromatase binding + 0.6284 62.84%
PPAR gamma + 0.6748 67.48%
Honey bee toxicity - 0.5323 53.23%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9002 90.02%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.92% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.27% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.65% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.64% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.99% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.00% 85.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.45% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.91% 94.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.00% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.97% 97.25%
CHEMBL4015 P41597 C-C chemokine receptor type 2 85.84% 98.57%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.43% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.17% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.84% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 84.01% 91.19%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.94% 97.29%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.51% 97.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.76% 82.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.51% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.11% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.83% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.55% 96.90%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.29% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.09% 95.50%

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.
Capsicum annuum

Cross-Links

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PubChem 163083983
LOTUS LTS0046096
wikiData Q105148739