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16-Chloro-17-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

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 f7fa6828-c263-4234-8031-9d0a4f2d32bf
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 16-chloro-17-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H25ClO10/c1-10-6-15-14(32-15)5-3-2-4-11(26)7-12-18(22(30)31-10)13(27)8-16(19(12)24)33-23-21(29)20(28)17(9-25)34-23/h2-5,8,10,14-15,17,20-21,23,25,27-29H,6-7,9H2,1H3
InChI Key MMSSSNZGMRPHIM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H25ClO10
Molecular Weight 496.90 g/mol
Exact Mass 496.1136247 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.80
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-Chloro-17-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9032 90.32%
Caco-2 - 0.8706 87.06%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6131 61.31%
OATP2B1 inhibitior - 0.8485 84.85%
OATP1B1 inhibitior + 0.8520 85.20%
OATP1B3 inhibitior + 0.9395 93.95%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.4860 48.60%
P-glycoprotein inhibitior - 0.6164 61.64%
P-glycoprotein substrate - 0.6768 67.68%
CYP3A4 substrate + 0.6643 66.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8758 87.58%
CYP3A4 inhibition - 0.7826 78.26%
CYP2C9 inhibition - 0.7538 75.38%
CYP2C19 inhibition - 0.7283 72.83%
CYP2D6 inhibition - 0.8624 86.24%
CYP1A2 inhibition - 0.7444 74.44%
CYP2C8 inhibition + 0.5686 56.86%
CYP inhibitory promiscuity - 0.7104 71.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8125 81.25%
Carcinogenicity (trinary) Danger 0.4745 47.45%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9430 94.30%
Skin irritation - 0.7615 76.15%
Skin corrosion - 0.9196 91.96%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5883 58.83%
Micronuclear - 0.5634 56.34%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7458 74.58%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.5511 55.11%
Acute Oral Toxicity (c) III 0.5058 50.58%
Estrogen receptor binding + 0.7620 76.20%
Androgen receptor binding + 0.6126 61.26%
Thyroid receptor binding - 0.5837 58.37%
Glucocorticoid receptor binding + 0.7485 74.85%
Aromatase binding + 0.5860 58.60%
PPAR gamma + 0.7112 71.12%
Honey bee toxicity - 0.6565 65.65%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5549 55.49%
Fish aquatic toxicity + 0.9818 98.18%

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 99.67% 91.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.69% 96.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.67% 97.25%
CHEMBL4208 P20618 Proteasome component C5 92.64% 90.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.38% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.94% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.51% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.45% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.31% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.02% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.37% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.58% 96.95%
CHEMBL2581 P07339 Cathepsin D 86.74% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.55% 86.92%
CHEMBL1951 P21397 Monoamine oxidase A 86.43% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 86.40% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.55% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.05% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.77% 99.17%
CHEMBL2535 P11166 Glucose transporter 83.90% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.67% 91.07%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.44% 93.40%

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 74820782
LOTUS LTS0166604
wikiData Q104171850