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Kankanoside H1

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 a794a18d-6c3e-4110-846d-707ed433b99e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O
InChI InChI=1S/C37H48O20/c1-16-26(44)28(46)31(49)36(52-16)57-33-32(56-25(43)10-6-18-3-7-20(40)8-4-18)24(15-51-35-30(48)29(47)27(45)23(14-38)54-35)55-37(34(33)53-17(2)39)50-12-11-19-5-9-21(41)22(42)13-19/h3-10,13,16,23-24,26-38,40-42,44-49H,11-12,14-15H2,1-2H3/b10-6+/t16-,23+,24+,26-,27+,28+,29-,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1
InChI Key YCNBRFJZBICGJG-DOYUWUDZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H48O20
Molecular Weight 812.80 g/mol
Exact Mass 812.27389392 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -2.33
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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CHEMBL590468

2D Structure

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2D Structure of Kankanoside H1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8247 82.47%
Caco-2 - 0.8946 89.46%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.7432 74.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior + 0.9502 95.02%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8837 88.37%
P-glycoprotein inhibitior + 0.6089 60.89%
P-glycoprotein substrate + 0.5156 51.56%
CYP3A4 substrate + 0.6875 68.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.8635 86.35%
CYP2C9 inhibition - 0.7374 73.74%
CYP2C19 inhibition - 0.8851 88.51%
CYP2D6 inhibition - 0.9301 93.01%
CYP1A2 inhibition - 0.8634 86.34%
CYP2C8 inhibition + 0.7789 77.89%
CYP inhibitory promiscuity - 0.8392 83.92%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7237 72.37%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.8575 85.75%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7522 75.22%
Micronuclear - 0.6567 65.67%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.8677 86.77%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8293 82.93%
Acute Oral Toxicity (c) III 0.7674 76.74%
Estrogen receptor binding + 0.8083 80.83%
Androgen receptor binding - 0.6804 68.04%
Thyroid receptor binding + 0.5263 52.63%
Glucocorticoid receptor binding + 0.5638 56.38%
Aromatase binding - 0.5237 52.37%
PPAR gamma + 0.7096 70.96%
Honey bee toxicity - 0.6424 64.24%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8800 88.00%

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 99.69% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.85% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 96.01% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.15% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.01% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 94.79% 94.73%
CHEMBL2581 P07339 Cathepsin D 94.60% 98.95%
CHEMBL3194 P02766 Transthyretin 92.95% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.45% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.39% 86.92%
CHEMBL226 P30542 Adenosine A1 receptor 91.55% 95.93%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.16% 94.80%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.08% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.10% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.61% 96.95%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.39% 85.00%
CHEMBL4208 P20618 Proteasome component C5 85.26% 90.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.31% 96.37%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.08% 97.36%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.43% 80.78%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.19% 94.62%

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.
Cistanche phelypaea

Cross-Links

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PubChem 46228746
NPASS NPC119537
LOTUS LTS0256253
wikiData Q105346363