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2,3,4,5-Tetrahydroxypentyl 13-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-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 9ecaa174-a96f-4d59-81c6-25b794a200a6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name 2,3,4,5-tetrahydroxypentyl 13-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-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/C41H74O14/c1-12-21(2)13-22(3)14-27(8)38(55-41-37(50)36(49)39(52-11)32(19-43)54-41)28(9)16-25(6)33(46)23(4)15-24(5)34(47)26(7)17-29(10)40(51)53-20-31(45)35(48)30(44)18-42/h15-17,21-23,26-28,30-39,41-50H,12-14,18-20H2,1-11H3
InChI Key KJUTWLDQFNIJKZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H74O14
Molecular Weight 791.00 g/mol
Exact Mass 790.50785703 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 14
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 2,3,4,5-Tetrahydroxypentyl 13-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-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 + 0.5606 56.06%
Caco-2 - 0.8719 87.19%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7366 73.66%
OATP2B1 inhibitior - 0.8623 86.23%
OATP1B1 inhibitior + 0.8448 84.48%
OATP1B3 inhibitior + 0.9217 92.17%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8640 86.40%
P-glycoprotein inhibitior + 0.6984 69.84%
P-glycoprotein substrate + 0.5617 56.17%
CYP3A4 substrate + 0.6877 68.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8859 88.59%
CYP3A4 inhibition - 0.8786 87.86%
CYP2C9 inhibition - 0.9020 90.20%
CYP2C19 inhibition - 0.8044 80.44%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition - 0.8691 86.91%
CYP2C8 inhibition + 0.5291 52.91%
CYP inhibitory promiscuity - 0.9497 94.97%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7578 75.78%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.7915 79.15%
Skin corrosion - 0.9619 96.19%
Ames mutagenesis - 0.5737 57.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6606 66.06%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8748 87.48%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.4893 48.93%
Acute Oral Toxicity (c) III 0.6180 61.80%
Estrogen receptor binding + 0.8239 82.39%
Androgen receptor binding + 0.6069 60.69%
Thyroid receptor binding + 0.5200 52.00%
Glucocorticoid receptor binding + 0.7215 72.15%
Aromatase binding + 0.6233 62.33%
PPAR gamma + 0.7464 74.64%
Honey bee toxicity - 0.6805 68.05%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.7125 71.25%

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 98.33% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.62% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.20% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.96% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.61% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.88% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.52% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 91.48% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.98% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.26% 96.95%
CHEMBL226 P30542 Adenosine A1 receptor 88.18% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.27% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.36% 99.23%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 84.01% 87.38%
CHEMBL221 P23219 Cyclooxygenase-1 82.94% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.83% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.23% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.39% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.36% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.25% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.16% 95.89%
CHEMBL4015 P41597 C-C chemokine receptor type 2 80.86% 98.57%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.84% 97.21%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.57% 83.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.10% 97.29%

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 163065499
LOTUS LTS0090317
wikiData Q104170338