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Osmanthuside I

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 cf8b4707-82ac-4290-94a3-c559b831028e
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
IUPAC Name [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(COC(=O)C=CC4=CC=C(C=C4)O)O
SMILES (Isomeric) C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(COC(=O)/C=C/C4=CC=C(C=C4)O)O
InChI InChI=1S/C28H34O13/c29-18-6-1-16(2-7-18)5-10-21(31)39-14-28(36)15-40-27(25(28)35)38-13-20-22(32)23(33)24(34)26(41-20)37-12-11-17-3-8-19(30)9-4-17/h1-10,20,22-27,29-30,32-36H,11-15H2/b10-5+
InChI Key IGGZLIGWWTVKMJ-BJMVGYQFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H34O13
Molecular Weight 578.60 g/mol
Exact Mass 578.19994113 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.81
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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149155-71-5
2-(4-Hydroxyphenyl)ethyl 5-O-trans-p-coumaroyl-beta-D-apiosyl(1-6)-beta-D-glucopyranoside
[3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

2D Structure

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2D Structure of Osmanthuside I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5686 56.86%
Caco-2 - 0.9034 90.34%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8447 84.47%
OATP2B1 inhibitior - 0.8532 85.32%
OATP1B1 inhibitior + 0.8768 87.68%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6097 60.97%
P-glycoprotein inhibitior - 0.5148 51.48%
P-glycoprotein substrate - 0.5827 58.27%
CYP3A4 substrate + 0.6623 66.23%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8646 86.46%
CYP3A4 inhibition - 0.8890 88.90%
CYP2C9 inhibition - 0.8742 87.42%
CYP2C19 inhibition - 0.8066 80.66%
CYP2D6 inhibition - 0.8844 88.44%
CYP1A2 inhibition - 0.9126 91.26%
CYP2C8 inhibition + 0.8009 80.09%
CYP inhibitory promiscuity - 0.8655 86.55%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5434 54.34%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.8144 81.44%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4228 42.28%
Micronuclear - 0.7026 70.26%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8325 83.25%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8663 86.63%
Acute Oral Toxicity (c) III 0.5852 58.52%
Estrogen receptor binding + 0.8064 80.64%
Androgen receptor binding + 0.6476 64.76%
Thyroid receptor binding + 0.5303 53.03%
Glucocorticoid receptor binding + 0.5943 59.43%
Aromatase binding + 0.6880 68.80%
PPAR gamma + 0.7249 72.49%
Honey bee toxicity - 0.7051 70.51%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8951 89.51%

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 99.02% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.48% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.97% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.55% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.80% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.53% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.62% 89.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.79% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.09% 96.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.71% 85.31%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.22% 94.23%
CHEMBL3194 P02766 Transthyretin 84.91% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.41% 99.17%
CHEMBL2581 P07339 Cathepsin D 83.49% 98.95%
CHEMBL5957 P21589 5'-nucleotidase 83.37% 97.78%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.62% 85.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.57% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 82.40% 95.93%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.21% 89.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.18% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.89% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.59% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.81% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.63% 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.
There are no matching plants.

Cross-Links

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PubChem 6443681
LOTUS LTS0264030
wikiData Q105112637