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Sublanceoside K2

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 452d3909-ef1c-411f-9585-6c1ab7e344c4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6S)-5-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(CC4OC)OC5C(OC(CC5OC)OC6CC7=CCC8C(C7(CC6O)C)CCC9=COC1(C9C(CO1)OC8=O)C)C)C)C)C)OC)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@@H](O[C@H](C[C@H]4OC)O[C@@H]5[C@H](O[C@H](C[C@@H]5OC)O[C@@H]6CC7=CC[C@@H]8[C@@H]([C@]7(C[C@H]6O)C)CCC9=CO[C@@]1([C@H]9[C@@H](CO1)OC8=O)C)C)C)C)C)OC)O
InChI InChI=1S/C55H86O21/c1-25-48(58)37(60-8)18-44(66-25)75-52-29(5)69-45(20-39(52)62-10)73-49-26(2)67-42(17-34(49)56)74-50-28(4)70-46(21-40(50)63-11)76-51-27(3)68-43(19-38(51)61-9)71-36-16-31-13-14-32-33(54(31,6)22-35(36)57)15-12-30-23-64-55(7)47(30)41(24-65-55)72-53(32)59/h13,23,25-29,32-52,56-58H,12,14-22,24H2,1-11H3/t25-,26+,27+,28-,29+,32+,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,54-,55-/m0/s1
InChI Key HHJIWAUPVPPOGJ-KZLHVGDOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H86O21
Molecular Weight 1083.30 g/mol
Exact Mass 1082.56615975 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 4.07
H-Bond Acceptor 21
H-Bond Donor 3
Rotatable Bonds 14

Synonyms

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(-)-Sublanceoside K2

2D Structure

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2D Structure of Sublanceoside K2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 - 0.8660 86.60%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8323 83.23%
OATP2B1 inhibitior - 0.8708 87.08%
OATP1B1 inhibitior + 0.8415 84.15%
OATP1B3 inhibitior + 0.9719 97.19%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9827 98.27%
P-glycoprotein inhibitior + 0.7518 75.18%
P-glycoprotein substrate + 0.7598 75.98%
CYP3A4 substrate + 0.7369 73.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8858 88.58%
CYP3A4 inhibition - 0.8476 84.76%
CYP2C9 inhibition - 0.9148 91.48%
CYP2C19 inhibition - 0.9613 96.13%
CYP2D6 inhibition - 0.9445 94.45%
CYP1A2 inhibition - 0.8823 88.23%
CYP2C8 inhibition + 0.5975 59.75%
CYP inhibitory promiscuity - 0.9502 95.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4604 46.04%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9036 90.36%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7919 79.19%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5323 53.23%
skin sensitisation - 0.8945 89.45%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.5817 58.17%
Acute Oral Toxicity (c) I 0.5334 53.34%
Estrogen receptor binding + 0.8495 84.95%
Androgen receptor binding + 0.7436 74.36%
Thyroid receptor binding + 0.5685 56.85%
Glucocorticoid receptor binding + 0.8086 80.86%
Aromatase binding + 0.7003 70.03%
PPAR gamma + 0.8357 83.57%
Honey bee toxicity - 0.6048 60.48%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9456 94.56%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.85% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.55% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.67% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.06% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.17% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.43% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.15% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.86% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.10% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.78% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.66% 97.14%
CHEMBL2581 P07339 Cathepsin D 86.40% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.26% 94.00%
CHEMBL1914 P06276 Butyrylcholinesterase 86.04% 95.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.99% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.97% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.55% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 85.48% 92.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.05% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.64% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.39% 95.71%

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.
Vincetoxicum sublanceolatum

Cross-Links

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PubChem 162853341
LOTUS LTS0212233
wikiData Q105028318