PlantaeDB Logo
Login Sign-up

[6-[5-[4-Hydroxy-5-[5-(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-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate

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 2e72f30e-d398-46a2-b629-48dda9bbbb43
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-[5-[4-hydroxy-5-[5-(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-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate
SMILES (Canonical) CC1C2CC(C(=O)C2(C3CC4C5(CCC(CC5CCC4(O1)O3)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)O)OC)OC)O)OC)C)C)OC(=O)C
SMILES (Isomeric) CC1C2CC(C(=O)C2(C3CC4C5(CCC(CC5CCC4(O1)O3)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)O)OC)OC)O)OC)C)C)OC(=O)C
InChI InChI=1S/C50H80O18/c1-23-31-17-36(62-28(6)51)47(54)49(31,8)38-22-37-48(7)14-13-30(16-29(48)12-15-50(37,67-23)68-38)63-40-20-34(56-10)45(26(4)60-40)65-39-18-32(52)44(25(3)59-39)64-42-21-35(57-11)46(27(5)61-42)66-41-19-33(55-9)43(53)24(2)58-41/h23-27,29-46,52-53H,12-22H2,1-11H3
InChI Key PBXKSEUVQALTGE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C50H80O18
Molecular Weight 969.20 g/mol
Exact Mass 968.53446570 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 18
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [6-[5-[4-Hydroxy-5-[5-(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-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9489 94.89%
Caco-2 - 0.8683 86.83%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7143 71.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8430 84.30%
OATP1B3 inhibitior + 0.8803 88.03%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9616 96.16%
P-glycoprotein inhibitior + 0.7543 75.43%
P-glycoprotein substrate + 0.7075 70.75%
CYP3A4 substrate + 0.7478 74.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8762 87.62%
CYP3A4 inhibition - 0.8684 86.84%
CYP2C9 inhibition - 0.9171 91.71%
CYP2C19 inhibition - 0.9227 92.27%
CYP2D6 inhibition - 0.9633 96.33%
CYP1A2 inhibition - 0.8213 82.13%
CYP2C8 inhibition - 0.5929 59.29%
CYP inhibitory promiscuity - 0.9891 98.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5762 57.62%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.6105 61.05%
Skin corrosion - 0.8754 87.54%
Ames mutagenesis - 0.5619 56.19%
Human Ether-a-go-go-Related Gene inhibition + 0.7184 71.84%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6464 64.64%
skin sensitisation - 0.9045 90.45%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6786 67.86%
Acute Oral Toxicity (c) I 0.4455 44.55%
Estrogen receptor binding + 0.8265 82.65%
Androgen receptor binding + 0.7376 73.76%
Thyroid receptor binding - 0.4942 49.42%
Glucocorticoid receptor binding + 0.7619 76.19%
Aromatase binding + 0.6794 67.94%
PPAR gamma + 0.8073 80.73%
Honey bee toxicity - 0.6377 63.77%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8944 89.44%

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 96.84% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.78% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.23% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.26% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.61% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.42% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.58% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.59% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.41% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.93% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 86.74% 91.19%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.66% 97.33%
CHEMBL2581 P07339 Cathepsin D 86.60% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.02% 94.08%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.05% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 84.99% 92.50%
CHEMBL1902 P62942 FK506-binding protein 1A 84.81% 97.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.59% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.66% 95.89%
CHEMBL5028 O14672 ADAM10 81.27% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.30% 94.00%

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.
Asclepias tuberosa

Cross-Links

Top
PubChem 163029219
LOTUS LTS0094013
wikiData Q105205520