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[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9R,10E,12S,13S,14S,16S,18S)-13-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate

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 7751f16d-0957-4e2b-b897-b6832975ad9b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9R,10E,12S,13S,14S,16S,18S)-13-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H74O15/c1-12-21(2)13-22(3)14-27(8)40(57-42-39(52)38(51)37(50)33(56-42)20-54-30(11)44)28(9)16-25(6)34(47)23(4)15-24(5)35(48)26(7)17-29(10)41(53)55-19-32(46)36(49)31(45)18-43/h15-17,21-23,26-28,31-40,42-43,45-52H,12-14,18-20H2,1-11H3/b24-15+,25-16+,29-17+/t21-,22-,23-,26-,27-,28-,31+,32-,33+,34+,35-,36+,37+,38-,39-,40-,42-/m0/s1
InChI Key NCIXLNTUPVOTSJ-UIYRFPKKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H74O15
Molecular Weight 819.00 g/mol
Exact Mass 818.50277165 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9R,10E,12S,13S,14S,16S,18S)-13-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4598 45.98%
Caco-2 - 0.8726 87.26%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7879 78.79%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8378 83.78%
OATP1B3 inhibitior + 0.9190 91.90%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9030 90.30%
P-glycoprotein inhibitior + 0.7099 70.99%
P-glycoprotein substrate + 0.5087 50.87%
CYP3A4 substrate + 0.6806 68.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8997 89.97%
CYP3A4 inhibition - 0.7492 74.92%
CYP2C9 inhibition - 0.8778 87.78%
CYP2C19 inhibition - 0.7938 79.38%
CYP2D6 inhibition - 0.9109 91.09%
CYP1A2 inhibition - 0.8579 85.79%
CYP2C8 inhibition + 0.5465 54.65%
CYP inhibitory promiscuity - 0.9607 96.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7528 75.28%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.7625 76.25%
Skin corrosion - 0.9593 95.93%
Ames mutagenesis - 0.5691 56.91%
Human Ether-a-go-go-Related Gene inhibition - 0.3725 37.25%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6239 62.39%
Estrogen receptor binding + 0.8383 83.83%
Androgen receptor binding + 0.5845 58.45%
Thyroid receptor binding + 0.5360 53.60%
Glucocorticoid receptor binding + 0.7354 73.54%
Aromatase binding + 0.6291 62.91%
PPAR gamma + 0.7670 76.70%
Honey bee toxicity - 0.7321 73.21%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.8824 88.24%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.37% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.84% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.84% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.65% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.40% 97.21%
CHEMBL226 P30542 Adenosine A1 receptor 93.80% 95.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.44% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.12% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 92.79% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.99% 91.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.44% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.89% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.59% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.46% 99.23%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 85.79% 87.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.88% 93.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.72% 83.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.76% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.25% 95.89%

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 163063079
LOTUS LTS0117272
wikiData Q105177226