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Osmanthuside J

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 fa615cf8-5715-44ee-91b1-f8110ae1355c
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=C(C=CC(=C1)C=CC(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)O)O)O)O)O
InChI InChI=1S/C29H36O14/c1-38-20-12-17(4-8-19(20)31)5-9-22(32)41-14-29(37)15-42-28(26(29)36)40-13-21-23(33)24(34)25(35)27(43-21)39-11-10-16-2-6-18(30)7-3-16/h2-9,12,21,23-28,30-31,33-37H,10-11,13-15H2,1H3/b9-5+/t21-,23-,24+,25-,26+,27-,28-,29-/m1/s1
InChI Key ODIUJYWRAXKUON-JTGGKBNKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H36O14
Molecular Weight 608.60 g/mol
Exact Mass 608.21050582 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.81
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Osmanthuside J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4599 45.99%
Caco-2 - 0.8900 89.00%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8309 83.09%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.8749 87.49%
OATP1B3 inhibitior + 0.9506 95.06%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7197 71.97%
P-glycoprotein inhibitior - 0.4346 43.46%
P-glycoprotein substrate + 0.5709 57.09%
CYP3A4 substrate + 0.6896 68.96%
CYP2C9 substrate - 0.8049 80.49%
CYP2D6 substrate - 0.8551 85.51%
CYP3A4 inhibition - 0.9151 91.51%
CYP2C9 inhibition - 0.8143 81.43%
CYP2C19 inhibition - 0.7627 76.27%
CYP2D6 inhibition - 0.8738 87.38%
CYP1A2 inhibition - 0.8561 85.61%
CYP2C8 inhibition + 0.8669 86.69%
CYP inhibitory promiscuity - 0.8393 83.93%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5442 54.42%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9256 92.56%
Skin irritation - 0.8122 81.22%
Skin corrosion - 0.9415 94.15%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4318 43.18%
Micronuclear - 0.6726 67.26%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8202 82.02%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9294 92.94%
Acute Oral Toxicity (c) III 0.5940 59.40%
Estrogen receptor binding + 0.8480 84.80%
Androgen receptor binding + 0.6219 62.19%
Thyroid receptor binding + 0.5446 54.46%
Glucocorticoid receptor binding + 0.6558 65.58%
Aromatase binding + 0.6802 68.02%
PPAR gamma + 0.7298 72.98%
Honey bee toxicity - 0.7235 72.35%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8600 86.00%

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 99.73% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.44% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.89% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.79% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.71% 96.00%
CHEMBL3194 P02766 Transthyretin 91.31% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.98% 99.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.97% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.82% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.27% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.73% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.65% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.17% 89.62%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.50% 85.31%
CHEMBL4208 P20618 Proteasome component C5 85.03% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.01% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.59% 95.89%
CHEMBL2581 P07339 Cathepsin D 83.39% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 83.24% 94.73%
CHEMBL2535 P11166 Glucose transporter 83.08% 98.75%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 82.67% 97.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.52% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.49% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.22% 90.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.36% 97.28%

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.
Ipomoea nil
Ipomoea purpurea

Cross-Links

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PubChem 102148063
NPASS NPC309320
LOTUS LTS0176839
wikiData Q105189865