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BE-29602

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 6263b918-eaea-45b5-9226-5c870b818563
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(3S,3'R,4'R,5'R,6'R)-5'-[(2S,3R,4S,5R,6R)-6-[[(2E,4Z)-deca-2,4-dienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,6-trihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H62O16/c1-3-5-7-9-11-13-16-20-30(47)21-17-15-19-23-36(51)59-42-41(33(26-46)61-45(43(42)55)37-29(27-57-45)24-31(48)25-32(37)49)60-44-40(54)39(53)38(52)34(58-44)28-56-35(50)22-18-14-12-10-8-6-4-2/h11-20,22-25,30,33-34,38-44,46-49,52-55H,3-10,21,26-28H2,1-2H3/b13-11+,14-12-,17-15+,20-16+,22-18+,23-19+/t30?,33-,34-,38+,39+,40-,41-,42+,43-,44+,45+/m1/s1
InChI Key WHBQKCNBNMZYEO-PLWKMCCUSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C45H62O16
Molecular Weight 859.00 g/mol
Exact Mass 858.40378589 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.43
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 22

Synonyms

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[(3S,3'R,4'R,5'R,6'R)-5'-[(2S,3R,4S,5R,6R)-6-[[(2E,4Z)-Deca-2,4-dienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,6-trihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate

2D Structure

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2D Structure of BE-29602

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7706 77.06%
Caco-2 - 0.8740 87.40%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7567 75.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8138 81.38%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9828 98.28%
P-glycoprotein inhibitior + 0.7229 72.29%
P-glycoprotein substrate + 0.6321 63.21%
CYP3A4 substrate + 0.7296 72.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition - 0.5298 52.98%
CYP2C9 inhibition - 0.8753 87.53%
CYP2C19 inhibition - 0.7977 79.77%
CYP2D6 inhibition - 0.9198 91.98%
CYP1A2 inhibition - 0.7759 77.59%
CYP2C8 inhibition + 0.7932 79.32%
CYP inhibitory promiscuity - 0.8457 84.57%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5946 59.46%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9066 90.66%
Skin irritation - 0.7035 70.35%
Skin corrosion - 0.9354 93.54%
Ames mutagenesis - 0.6337 63.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7909 79.09%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6591 65.91%
skin sensitisation - 0.8849 88.49%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.9063 90.63%
Acute Oral Toxicity (c) III 0.4775 47.75%
Estrogen receptor binding + 0.7938 79.38%
Androgen receptor binding + 0.6700 67.00%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5867 58.67%
Aromatase binding - 0.5106 51.06%
PPAR gamma + 0.7019 70.19%
Honey bee toxicity - 0.6887 68.87%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5002 50.02%
Fish aquatic toxicity + 0.9830 98.30%

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 99.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.31% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.67% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.42% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 94.85% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.31% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 93.42% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.67% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.76% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.61% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.96% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.26% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.11% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.71% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.52% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.40% 95.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 86.29% 92.32%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.97% 97.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.45% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.53% 95.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.15% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.34% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.28% 83.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.12% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.61% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 10677057
LOTUS LTS0154250
wikiData Q105305221