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(18 S)-18-O-[B-d-glucopyranosyl-(1-6)]-B-d-glucopyranosyl-(1-2)-B-d-glucopyranosyl-(1-3)-B-d-glucopyranoside ofprotoconstipatic 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 b70adeae-56dd-4a61-ab42-587d7552c453
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2S,3R)-2-[(14S)-14-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H76O25/c1-20(14-12-10-8-6-4-3-5-7-9-11-13-15-22-27(40(59)60)21(2)41(61)64-22)63-45-39(38(31(52)25(18-48)67-45)69-43-36(57)33(54)29(50)24(17-47)66-43)70-44-37(58)34(55)30(51)26(68-44)19-62-42-35(56)32(53)28(49)23(16-46)65-42/h20,22-39,42-58H,2-19H2,1H3,(H,59,60)/t20-,22-,23?,24?,25?,26?,27+,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,42?,43?,44?,45?/m0/s1
InChI Key VYEHLQHBYQSLEW-LTTSUIPUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H76O25
Molecular Weight 1017.10 g/mol
Exact Mass 1016.46756791 g/mol
Topological Polar Surface Area (TPSA) 400.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -4.08
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (18 S)-18-O-[B-d-glucopyranosyl-(1-6)]-B-d-glucopyranosyl-(1-2)-B-d-glucopyranosyl-(1-3)-B-d-glucopyranoside ofprotoconstipatic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6159 61.59%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8708 87.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8776 87.76%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8026 80.26%
P-glycoprotein inhibitior + 0.7275 72.75%
P-glycoprotein substrate - 0.6212 62.12%
CYP3A4 substrate + 0.6718 67.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8975 89.75%
CYP3A4 inhibition - 0.8515 85.15%
CYP2C9 inhibition - 0.8658 86.58%
CYP2C19 inhibition - 0.8360 83.60%
CYP2D6 inhibition - 0.9033 90.33%
CYP1A2 inhibition - 0.8189 81.89%
CYP2C8 inhibition - 0.7154 71.54%
CYP inhibitory promiscuity - 0.8945 89.45%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7029 70.29%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.6769 67.69%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7521 75.21%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7748 77.48%
skin sensitisation - 0.9032 90.32%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.6827 68.27%
Acute Oral Toxicity (c) III 0.5933 59.33%
Estrogen receptor binding + 0.7944 79.44%
Androgen receptor binding + 0.6587 65.87%
Thyroid receptor binding - 0.5306 53.06%
Glucocorticoid receptor binding + 0.6345 63.45%
Aromatase binding + 0.6545 65.45%
PPAR gamma + 0.7312 73.12%
Honey bee toxicity - 0.7712 77.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5869 58.69%
Fish aquatic toxicity + 0.9807 98.07%

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 97.03% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.32% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 93.78% 83.82%
CHEMBL220 P22303 Acetylcholinesterase 92.06% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.06% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.73% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.71% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.17% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.63% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.62% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.39% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.88% 94.08%
CHEMBL5255 O00206 Toll-like receptor 4 84.24% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.93% 97.29%
CHEMBL2996 Q05655 Protein kinase C delta 83.75% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.01% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 82.05% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.94% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 80.59% 94.73%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.20% 83.57%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.02% 94.62%

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 139584947
LOTUS LTS0085312
wikiData Q77378808