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Allin

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 403e224f-2237-486a-9a4e-8659a88d8496
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Disaccharides
IUPAC Name [(1R,3S,4R,6R,7R,9S,10S,12R,13S,15S,16R,18S,19S,21S,22S,24S,25S,27S,28R,30R,31R,33S,34S,36R,37R,39R,40S,42R,44R,46S,48S,50R,52S,54S,56S)-46,48,50,52,54,56-hexakis(hydroxymethyl)-2,8,14,20,26,32,38,43,45,47,49,51,53,55-tetradecaoxa-5,11,17,23,29,35,41-heptathiapentadecacyclo[37.3.2.23,7.29,13.215,19.221,25.227,31.233,37.04,6.010,12.016,18.022,24.028,30.034,36.040,42]hexapentacontan-44-yl]methanol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H56O21S7/c43-1-8-15-22-29(64-22)36(50-8)58-16-9(2-44)52-38(31-23(16)66-31)60-18-11(4-46)54-40(33-25(18)68-33)62-20-13(6-48)56-42(35-27(20)70-35)63-21-14(7-49)55-41(34-28(21)69-34)61-19-12(5-47)53-39(32-26(19)67-32)59-17-10(3-45)51-37(57-15)30-24(17)65-30/h8-49H,1-7H2/t8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+,25-,26-,27+,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38-,39+,40-,41+,42+/m0/s1
InChI Key NAXKFVIRJICPAO-LHNWDKRHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H56O21S7
Molecular Weight 1121.40 g/mol
Exact Mass 1120.1359070 g/mol
Topological Polar Surface Area (TPSA) 448.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -2.90
H-Bond Acceptor 28
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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RefChem:110772
864763-98-4
((1R,3S,4R,6R,7R,9S,10S,12R,13S,15S,16R,18S,19S,21S,22S,24S,25S,27S,28R,30R,31R,33S,34S,36R,37R,39R,40S,42R,44R,46S,48S,50R,52S,54S,56S)-46,48,50,52,54,56-hexakis(hydroxymethyl)-2,8,14,20,26,32,38,43,45,47,49,51,53,55-tetradecaoxa-5,11,17,23,29,35,41-heptathiapentadecacyclo(37.3.2.23,7.29,13.215,19.221,25.227,31.233,37.04,6.010,12.016,18.022,24.028,30.034,36.040,42)hexapentacontan-44-yl)methanol
[(1R,3S,4R,6R,7R,9S,10S,12R,13S,15S,16R,18S,19S,21S,22S,24S,25S,27S,28R,30R,31R,33S,34S,36R,37R,39R,40S,42R,44R,46S,48S,50R,52S,54S,56S)-46,48,50,52,54,56-hexakis(hydroxymethyl)-2,8,14,20,26,32,38,43,45,47,49,51,53,55-tetradecaoxa-5,11,17,23,29,35,41-heptathiapentadecacyclo[37.3.2.23,7.29,13.215,19.221,25.227,31.233,37.04,6.010,12.016,18.022,24.028,30.034,36.040,42]hexapentacontan-44-yl]methanol

2D Structure

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2D Structure of Allin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6244 62.44%
Caco-2 - 0.8711 87.11%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5629 56.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9213 92.13%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.4735 47.35%
P-glycoprotein inhibitior + 0.6448 64.48%
P-glycoprotein substrate - 0.9808 98.08%
CYP3A4 substrate - 0.6561 65.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7876 78.76%
CYP3A4 inhibition - 0.9082 90.82%
CYP2C9 inhibition - 0.8215 82.15%
CYP2C19 inhibition - 0.7046 70.46%
CYP2D6 inhibition - 0.8681 86.81%
CYP1A2 inhibition - 0.7940 79.40%
CYP2C8 inhibition - 0.9457 94.57%
CYP inhibitory promiscuity - 0.6943 69.43%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6262 62.62%
Eye corrosion - 0.9639 96.39%
Eye irritation - 0.8857 88.57%
Skin irritation - 0.7101 71.01%
Skin corrosion - 0.9050 90.50%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8094 80.94%
Micronuclear - 0.6541 65.41%
Hepatotoxicity - 0.5802 58.02%
skin sensitisation - 0.7927 79.27%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.7556 75.56%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.4740 47.40%
Acute Oral Toxicity (c) III 0.4295 42.95%
Estrogen receptor binding + 0.7681 76.81%
Androgen receptor binding + 0.6271 62.71%
Thyroid receptor binding - 0.5132 51.32%
Glucocorticoid receptor binding - 0.6042 60.42%
Aromatase binding + 0.6466 64.66%
PPAR gamma + 0.7082 70.82%
Honey bee toxicity - 0.8205 82.05%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.8600 86.00%
Fish aquatic toxicity - 0.8195 81.95%

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
CHEMBL4040 P28482 MAP kinase ERK2 89.18% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.70% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.94% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 85.33% 95.93%

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.
Allium cepa

Cross-Links

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PubChem 154496136
LOTUS LTS0253760
wikiData Q105176581