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Sublanceoside L5

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 deab43d6-845c-4872-b17f-f05cabb03c25
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2S,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)C7=C(OC=C7)C)C)C)O)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC
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]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CC[C@H](C6=O)C7=C(OC=C7)C)C)C)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)OC
InChI InChI=1S/C60H94O24/c1-26-33(16-17-72-26)34-14-15-36-35(50(34)64)13-12-32-18-39(38(63)24-60(32,36)7)78-46-20-40(68-8)56(28(3)74-46)82-48-22-42(70-10)55(29(4)76-48)81-45-19-37(62)54(27(2)73-45)80-47-21-41(69-9)57(30(5)75-47)83-49-23-43(71-11)58(31(6)77-49)84-59-53(67)52(66)51(65)44(25-61)79-59/h12,16-17,27-31,34-49,51-59,61-63,65-67H,13-15,18-25H2,1-11H3/t27-,28-,29+,30-,31+,34+,35-,36+,37+,38-,39-,40+,41+,42-,43-,44-,45+,46+,47+,48+,49+,51-,52+,53-,54-,55-,56-,57-,58+,59+,60+/m1/s1
InChI Key FIONDOIVVHAFQB-IHXIJTMESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H94O24
Molecular Weight 1199.40 g/mol
Exact Mass 1198.61350386 g/mol
Topological Polar Surface Area (TPSA) 299.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.96
H-Bond Acceptor 24
H-Bond Donor 6
Rotatable Bonds 18

Synonyms

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(-)-Sublanceoside L5

2D Structure

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2D Structure of Sublanceoside L5

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9352 93.52%
Caco-2 - 0.8661 86.61%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8129 81.29%
OATP2B1 inhibitior - 0.8717 87.17%
OATP1B1 inhibitior + 0.8379 83.79%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9863 98.63%
P-glycoprotein inhibitior + 0.7488 74.88%
P-glycoprotein substrate + 0.6929 69.29%
CYP3A4 substrate + 0.7439 74.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.7865 78.65%
CYP2C9 inhibition - 0.8853 88.53%
CYP2C19 inhibition - 0.9110 91.10%
CYP2D6 inhibition - 0.9235 92.35%
CYP1A2 inhibition - 0.8520 85.20%
CYP2C8 inhibition + 0.6925 69.25%
CYP inhibitory promiscuity - 0.8625 86.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5570 55.70%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.6051 60.51%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.6140 61.40%
Human Ether-a-go-go-Related Gene inhibition + 0.8438 84.38%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5775 57.75%
skin sensitisation - 0.9024 90.24%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6427 64.27%
Acute Oral Toxicity (c) I 0.5609 56.09%
Estrogen receptor binding + 0.8577 85.77%
Androgen receptor binding + 0.7508 75.08%
Thyroid receptor binding + 0.6152 61.52%
Glucocorticoid receptor binding + 0.8282 82.82%
Aromatase binding + 0.7495 74.95%
PPAR gamma + 0.8417 84.17%
Honey bee toxicity - 0.6092 60.92%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9764 97.64%

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 99.17% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.36% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.94% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.70% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.42% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.27% 97.33%
CHEMBL226 P30542 Adenosine A1 receptor 89.80% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.34% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.20% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.86% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.63% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.82% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.66% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.78% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 85.58% 92.50%
CHEMBL2581 P07339 Cathepsin D 82.27% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.24% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.93% 95.83%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.85% 86.92%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.12% 97.28%
CHEMBL4208 P20618 Proteasome component C5 80.79% 90.00%

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 16093726
LOTUS LTS0258467
wikiData Q104995797