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(1R,3R,4S,5S,6R,7R,10S,11R,12S,13S,14R,17S,18R,19S,20S,21R,24S,26R,27R,28S,29R,31R,33R,34R,35R)-26,33-bis(hydroxymethyl)-12,19-dimethoxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9,16,23,25,30,32,36,37,38-decaoxahexacyclo[29.2.2.13,7.110,14.117,21.024,29]octatriacontane-4,6,11,13,18,20,27,28,34,35-decol

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 6fb0375e-dee7-4b09-b8a7-3dcc94a0f792
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (1R,3R,4S,5S,6R,7R,10S,11R,12S,13S,14R,17S,18R,19S,20S,21R,24S,26R,27R,28S,29R,31R,33R,34R,35R)-26,33-bis(hydroxymethyl)-12,19-dimethoxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9,16,23,25,30,32,36,37,38-decaoxahexacyclo[29.2.2.13,7.110,14.117,21.024,29]octatriacontane-4,6,11,13,18,20,27,28,34,35-decol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H64O29/c1-9-15(41)20(46)23(49)35(59-9)66-31-19(45)14-7-57-34-25(51)29(54-2)17(43)12(62-34)6-56-33-26(52)30(55-3)18(44)13(63-33)8-58-38-32(21(47)16(42)10(4-39)60-38)67-36-24(50)22(48)28(11(5-40)61-36)65-37(64-14)27(31)53/h9-53H,4-8H2,1-3H3/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-/m0/s1
InChI Key JUOUMVXQBLYLLZ-JIEJMECUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H64O29
Molecular Weight 984.90 g/mol
Exact Mass 984.35332600 g/mol
Topological Polar Surface Area (TPSA) 433.00 Ų
XlogP -10.20
Atomic LogP (AlogP) -10.72
H-Bond Acceptor 29
H-Bond Donor 15
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3R,4S,5S,6R,7R,10S,11R,12S,13S,14R,17S,18R,19S,20S,21R,24S,26R,27R,28S,29R,31R,33R,34R,35R)-26,33-bis(hydroxymethyl)-12,19-dimethoxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9,16,23,25,30,32,36,37,38-decaoxahexacyclo[29.2.2.13,7.110,14.117,21.024,29]octatriacontane-4,6,11,13,18,20,27,28,34,35-decol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9395 93.95%
Caco-2 - 0.8746 87.46%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5829 58.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8776 87.76%
OATP1B3 inhibitior + 0.9588 95.88%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7429 74.29%
P-glycoprotein inhibitior + 0.6207 62.07%
P-glycoprotein substrate - 0.6326 63.26%
CYP3A4 substrate + 0.6253 62.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8388 83.88%
CYP3A4 inhibition - 0.9758 97.58%
CYP2C9 inhibition - 0.9522 95.22%
CYP2C19 inhibition - 0.9239 92.39%
CYP2D6 inhibition - 0.9345 93.45%
CYP1A2 inhibition - 0.9601 96.01%
CYP2C8 inhibition - 0.6185 61.85%
CYP inhibitory promiscuity - 0.9334 93.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6519 65.19%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.8867 88.67%
Skin corrosion - 0.9746 97.46%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7199 71.99%
Micronuclear - 0.7541 75.41%
Hepatotoxicity - 0.8072 80.72%
skin sensitisation - 0.9392 93.92%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.6778 67.78%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.8454 84.54%
Acute Oral Toxicity (c) III 0.5939 59.39%
Estrogen receptor binding + 0.7000 70.00%
Androgen receptor binding - 0.5428 54.28%
Thyroid receptor binding - 0.5312 53.12%
Glucocorticoid receptor binding - 0.5851 58.51%
Aromatase binding + 0.6220 62.20%
PPAR gamma + 0.6051 60.51%
Honey bee toxicity - 0.6832 68.32%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.9104 91.04%

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
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.36% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.59% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.52% 91.11%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 92.13% 97.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.79% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.16% 86.33%
CHEMBL3589 P55263 Adenosine kinase 83.22% 98.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.95% 92.94%
CHEMBL4374 Q9Y5X4 Photoreceptor-specific nuclear receptor 80.97% 85.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.95% 99.17%

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 162894920
LOTUS LTS0233065
wikiData Q105135348