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2-(6-(6-(5'-Ethyl-2'-hydroxy-5'-(1-hydroxyethyl)-2,3',4-trimethyl(2,2'-bioxolan)-5-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-2-hydroxy-3,5-dimethyloxan-2-yl)propanoic 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 5881b4fa-f040-412b-a3b9-41940c476e44
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name 2-[6-[6-[5-[5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H60O10/c1-12-25(29-18(4)15-31(11,42-29)34(41)20(6)16-32(13-2,44-34)24(10)35)27(37)21(7)26(36)22(8)28-17(3)14-19(5)33(40,43-28)23(9)30(38)39/h17-26,28-29,35-36,40-41H,12-16H2,1-11H3,(H,38,39)
InChI Key KBMHUXNBEGGVEI-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H60O10
Molecular Weight 628.80 g/mol
Exact Mass 628.41864811 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.14
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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83852-59-9
Antibiotic 5057A
(2S)-20-De(1-hydroxypropyl)-20-(1-hydroxyethyl)-2-methyllysocellin
DTXSID701003957
Lysocellin, 20-de(1-hydroxypropyl)-20-(1-hydroxyethyl)-2-methyl-, (2S)-
X 14889B
X-14889B
2-(6-{6-[5'-Ethyl-2'-hydroxy-5'-(1-hydroxyethyl)-2,3',4-trimethyl[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-2-hydroxy-3,5-dimethyloxan-2-yl)propanoic acid

2D Structure

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2D Structure of 2-(6-(6-(5'-Ethyl-2'-hydroxy-5'-(1-hydroxyethyl)-2,3',4-trimethyl(2,2'-bioxolan)-5-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-2-hydroxy-3,5-dimethyloxan-2-yl)propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7418 74.18%
Caco-2 - 0.8442 84.42%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7443 74.43%
OATP2B1 inhibitior - 0.8648 86.48%
OATP1B1 inhibitior + 0.8211 82.11%
OATP1B3 inhibitior + 0.8351 83.51%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.7038 70.38%
P-glycoprotein inhibitior + 0.7291 72.91%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6390 63.90%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate - 0.8759 87.59%
CYP3A4 inhibition - 0.7135 71.35%
CYP2C9 inhibition - 0.8547 85.47%
CYP2C19 inhibition - 0.8420 84.20%
CYP2D6 inhibition - 0.9505 95.05%
CYP1A2 inhibition - 0.9111 91.11%
CYP2C8 inhibition + 0.5432 54.32%
CYP inhibitory promiscuity - 0.9083 90.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6422 64.22%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9216 92.16%
Skin irritation - 0.6922 69.22%
Skin corrosion - 0.8729 87.29%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5197 51.97%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5307 53.07%
skin sensitisation - 0.8571 85.71%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8970 89.70%
Acute Oral Toxicity (c) II 0.3538 35.38%
Estrogen receptor binding + 0.6506 65.06%
Androgen receptor binding + 0.7230 72.30%
Thyroid receptor binding - 0.5447 54.47%
Glucocorticoid receptor binding + 0.7326 73.26%
Aromatase binding + 0.7272 72.72%
PPAR gamma + 0.6429 64.29%
Honey bee toxicity - 0.7581 75.81%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8957 89.57%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.05% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.45% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.56% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.38% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.93% 91.11%
CHEMBL206 P03372 Estrogen receptor alpha 94.09% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 92.85% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.12% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.97% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 91.41% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.64% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.36% 95.50%
CHEMBL2581 P07339 Cathepsin D 86.34% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.22% 95.50%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.06% 86.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.57% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.12% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.08% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.63% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.60% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.48% 99.23%
CHEMBL2514 O95665 Neurotensin receptor 2 82.21% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.00% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.41% 82.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.34% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.01% 96.21%

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 163394
LOTUS LTS0236436
wikiData Q82998710