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(1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31S,35R,36S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

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 f93d804f-85a0-4be2-b88e-67d22007c864
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31S,35R,36S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2/t9-,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?,43?,44?,45?,46?,47?,48?/m1/s1
InChI Key GDSRMADSINPKSL-KFWIRYAQSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O40
Molecular Weight 1297.10 g/mol
Exact Mass 1296.4225873 g/mol
Topological Polar Surface Area (TPSA) 633.00 Ų
XlogP -17.20
Atomic LogP (AlogP) -17.41
H-Bond Acceptor 40
H-Bond Donor 24
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31S,35R,36S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8277 82.77%
Caco-2 - 0.8695 86.95%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6330 63.30%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.9202 92.02%
OATP1B3 inhibitior + 0.9668 96.68%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.5575 55.75%
P-glycoprotein inhibitior + 0.6738 67.38%
P-glycoprotein substrate - 0.9797 97.97%
CYP3A4 substrate - 0.6809 68.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8200 82.00%
CYP3A4 inhibition - 0.9711 97.11%
CYP2C9 inhibition - 0.9393 93.93%
CYP2C19 inhibition - 0.8920 89.20%
CYP2D6 inhibition - 0.9263 92.63%
CYP1A2 inhibition - 0.9418 94.18%
CYP2C8 inhibition - 0.9744 97.44%
CYP inhibitory promiscuity - 0.9442 94.42%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6032 60.32%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.8881 88.81%
Skin irritation - 0.8721 87.21%
Skin corrosion - 0.9640 96.40%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8558 85.58%
Micronuclear - 0.7373 73.73%
Hepatotoxicity - 0.6324 63.24%
skin sensitisation - 0.9376 93.76%
Respiratory toxicity - 0.8222 82.22%
Reproductive toxicity - 0.9889 98.89%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity + 0.6203 62.03%
Acute Oral Toxicity (c) IV 0.6264 62.64%
Estrogen receptor binding + 0.7660 76.60%
Androgen receptor binding + 0.6673 66.73%
Thyroid receptor binding - 0.5143 51.43%
Glucocorticoid receptor binding - 0.7304 73.04%
Aromatase binding + 0.5667 56.67%
PPAR gamma + 0.6469 64.69%
Honey bee toxicity - 0.8006 80.06%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.8600 86.00%
Fish aquatic toxicity - 0.8831 88.31%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1963 P16473 Thyroid stimulating hormone receptor 15.8 nM
 Potency
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.42% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 88.38% 95.93%
CHEMBL3589 P55263 Adenosine kinase 87.15% 98.05%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.66% 86.92%

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 121486197
LOTUS LTS0033610
wikiData Q105106364