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2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate

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 91596364-76d4-42b9-8b21-15e1871c4aef
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Thioglycosides
IUPAC Name 2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
SMILES (Canonical) CC(C(C1C(C(C(C(O1)SCCOC(=O)C2=CC=CC=C2O)O)O)O)NC(=O)C3CCCN3)OC
SMILES (Isomeric) C[C@H]([C@H]([C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SCCOC(=O)C2=CC=CC=C2O)O)O)O)NC(=O)[C@@H]3CCCN3)OC
InChI InChI=1S/C23H34N2O9S/c1-12(32-2)16(25-21(30)14-7-5-9-24-14)20-18(28)17(27)19(29)23(34-20)35-11-10-33-22(31)13-6-3-4-8-15(13)26/h3-4,6,8,12,14,16-20,23-24,26-29H,5,7,9-11H2,1-2H3,(H,25,30)/t12-,14+,16-,17+,18-,19-,20+,23-/m1/s1
InChI Key JGNMAXOBERVZHJ-FWXYZYEUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H34N2O9S
Molecular Weight 514.60 g/mol
Exact Mass 514.19850184 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.64
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8213 82.13%
Caco-2 - 0.8461 84.61%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5116 51.16%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8840 88.40%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5857 58.57%
P-glycoprotein inhibitior - 0.5714 57.14%
P-glycoprotein substrate + 0.6561 65.61%
CYP3A4 substrate + 0.6839 68.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8341 83.41%
CYP3A4 inhibition - 0.7399 73.99%
CYP2C9 inhibition - 0.6851 68.51%
CYP2C19 inhibition - 0.6619 66.19%
CYP2D6 inhibition - 0.7718 77.18%
CYP1A2 inhibition - 0.7973 79.73%
CYP2C8 inhibition + 0.5297 52.97%
CYP inhibitory promiscuity - 0.6616 66.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6434 64.34%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9586 95.86%
Skin irritation - 0.7833 78.33%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis - 0.7637 76.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6218 62.18%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8623 86.23%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.5176 51.76%
Acute Oral Toxicity (c) III 0.6819 68.19%
Estrogen receptor binding + 0.7683 76.83%
Androgen receptor binding + 0.5680 56.80%
Thyroid receptor binding + 0.6013 60.13%
Glucocorticoid receptor binding - 0.5390 53.90%
Aromatase binding - 0.4883 48.83%
PPAR gamma + 0.6898 68.98%
Honey bee toxicity - 0.8139 81.39%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.6557 65.57%

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 98.78% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.05% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.85% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.15% 95.89%
CHEMBL4208 P20618 Proteasome component C5 89.90% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.75% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.58% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 88.03% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.88% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.90% 90.71%
CHEMBL5028 O14672 ADAM10 85.25% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.76% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.29% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.20% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.08% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.27% 88.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.02% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 80.24% 83.82%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.14% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.12% 94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139589193
LOTUS LTS0248599
wikiData Q105127552