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4-[2-O-11Z-octadecenoyl-beta-glucopyranosyl]-4,4'-diapolycopene-4,4'-dioic 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 60144400-7b0e-495e-ada2-49a4efd41d8e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 24-[4,5-dihydroxy-6-(hydroxymethyl)-3-octadec-11-enoyloxyoxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H78O10/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39-48(56)63-51-50(58)49(57)47(40-55)62-54(51)64-53(61)46(7)38-28-36-44(5)34-26-32-42(3)30-24-23-29-41(2)31-25-33-43(4)35-27-37-45(6)52(59)60/h13-14,23-38,47,49-51,54-55,57-58H,8-12,15-22,39-40H2,1-7H3,(H,59,60)
InChI Key KRYMBYCPXVGWGP-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H78O10
Molecular Weight 887.20 g/mol
Exact Mass 886.55949868 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 15.50
Atomic LogP (AlogP) 11.46
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[2-O-11Z-octadecenoyl-beta-glucopyranosyl]-4,4'-diapolycopene-4,4'-dioic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5770 57.70%
Caco-2 - 0.8561 85.61%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8851 88.51%
OATP2B1 inhibitior - 0.5745 57.45%
OATP1B1 inhibitior + 0.7273 72.73%
OATP1B3 inhibitior + 0.9047 90.47%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9932 99.32%
P-glycoprotein inhibitior + 0.7565 75.65%
P-glycoprotein substrate - 0.6403 64.03%
CYP3A4 substrate + 0.6540 65.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8829 88.29%
CYP3A4 inhibition - 0.5250 52.50%
CYP2C9 inhibition - 0.8418 84.18%
CYP2C19 inhibition - 0.6163 61.63%
CYP2D6 inhibition - 0.8792 87.92%
CYP1A2 inhibition - 0.7733 77.33%
CYP2C8 inhibition + 0.4589 45.89%
CYP inhibitory promiscuity - 0.9135 91.35%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7603 76.03%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.7219 72.19%
Skin corrosion - 0.9658 96.58%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7329 73.29%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6821 68.21%
skin sensitisation - 0.8936 89.36%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7356 73.56%
Acute Oral Toxicity (c) III 0.5867 58.67%
Estrogen receptor binding + 0.8287 82.87%
Androgen receptor binding + 0.5699 56.99%
Thyroid receptor binding + 0.5618 56.18%
Glucocorticoid receptor binding + 0.7041 70.41%
Aromatase binding - 0.5058 50.58%
PPAR gamma + 0.7477 74.77%
Honey bee toxicity - 0.8721 87.21%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5907 59.07%
Fish aquatic toxicity + 0.9627 96.27%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.76% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.26% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.07% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 95.71% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.70% 91.11%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.74% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.57% 92.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.31% 96.95%
CHEMBL230 P35354 Cyclooxygenase-2 92.99% 89.63%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.44% 97.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.39% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 90.03% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 89.31% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.14% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.25% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.04% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.76% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.74% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.57% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.56% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.37% 97.36%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.16% 92.32%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.81% 97.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.29% 82.50%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.71% 80.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.57% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.38% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.29% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.24% 99.23%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.24% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.28% 86.33%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 80.97% 95.44%

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.
Gleditsia japonica var. japonica

Cross-Links

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PubChem 139587227
LOTUS LTS0236642
wikiData Q105176207