PlantaeDB Logo
Login Sign-up

Sublanceoside L6

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

Top
Internal ID 7b6f6ad9-c840-4d0a-a32f-afb4afb41676
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R,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,5R,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-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)(C)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@](C6=O)(C)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/C61H96O24/c1-27-35(16-18-73-27)60(7)17-15-36-34(58(60)68)14-13-33-19-39(38(64)25-61(33,36)8)79-46-21-40(69-9)55(29(3)75-46)83-48-23-42(71-11)54(30(4)77-48)82-45-20-37(63)53(28(2)74-45)81-47-22-41(70-10)56(31(5)76-47)84-49-24-43(72-12)57(32(6)78-49)85-59-52(67)51(66)50(65)44(26-62)80-59/h13,16,18,28-32,34,36-57,59,62-67H,14-15,17,19-26H2,1-12H3/t28-,29-,30+,31-,32+,34-,36+,37+,38-,39-,40+,41+,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56-,57+,59+,60-,61+/m1/s1
InChI Key RLGGUDAQMBDXLW-KQHCBBOMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C61H96O24
Molecular Weight 1213.40 g/mol
Exact Mass 1212.62915392 g/mol
Topological Polar Surface Area (TPSA) 299.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 24
H-Bond Donor 6
Rotatable Bonds 18

Synonyms

Top
(-)-Sublanceoside L6

2D Structure

Top
2D Structure of Sublanceoside L6

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9352 93.52%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8129 81.29%
OATP2B1 inhibitior - 0.8718 87.18%
OATP1B1 inhibitior + 0.8309 83.09%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9810 98.10%
P-glycoprotein inhibitior + 0.7490 74.90%
P-glycoprotein substrate + 0.6609 66.09%
CYP3A4 substrate + 0.7407 74.07%
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 + 0.6449 64.49%
CYP inhibitory promiscuity - 0.8625 86.25%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5570 55.70%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.6051 60.51%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.6511 65.11%
Human Ether-a-go-go-Related Gene inhibition + 0.8098 80.98%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6449 64.49%
skin sensitisation - 0.9024 90.24%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7956 79.56%
Acute Oral Toxicity (c) I 0.5609 56.09%
Estrogen receptor binding + 0.8477 84.77%
Androgen receptor binding + 0.7455 74.55%
Thyroid receptor binding + 0.6180 61.80%
Glucocorticoid receptor binding + 0.8161 81.61%
Aromatase binding + 0.7468 74.68%
PPAR gamma + 0.8441 84.41%
Honey bee toxicity - 0.6078 60.78%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9764 97.64%

Targets

Top

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 98.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.66% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.81% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.81% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.39% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.70% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.39% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.19% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.76% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.59% 94.45%
CHEMBL4208 P20618 Proteasome component C5 87.03% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.53% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.47% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.52% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.67% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.27% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.03% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.14% 95.83%

Plants that contains it

Top
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

Top
PubChem 162915742
LOTUS LTS0088381
wikiData Q105239983