PlantaeDB Logo
Login Sign-up

[6-[[6-(Acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 13-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate

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 754522df-7237-49c1-b682-4fe6e94d62ad
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 13-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6(C(=CC(C7C6(CCC8C7(CCC(=O)C8(C)C)C)C)O)C4CC(C(=O)C5)(C)C)C)O)O)O)COC(=O)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6(C(=CC(C7C6(CCC8C7(CCC(=O)C8(C)C)C)C)O)C4CC(C(=O)C5)(C)C)C)O)O)O)COC(=O)C)O)O)O
InChI InChI=1S/C50H76O20/c1-21-31(55)33(57)36(60)42(66-21)69-39-27(20-64-22(2)51)68-41(38(62)35(39)59)65-19-26-32(56)34(58)37(61)43(67-26)70-44(63)50-15-14-48(8)23(24(50)17-45(3,4)30(54)18-50)16-25(52)40-47(7)12-11-29(53)46(5,6)28(47)10-13-49(40,48)9/h16,21,24-28,31-43,52,55-62H,10-15,17-20H2,1-9H3
InChI Key GLWQVVDKVKBHJO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C50H76O20
Molecular Weight 997.10 g/mol
Exact Mass 996.49299481 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP -0.60
Atomic LogP (AlogP) 0.10
H-Bond Acceptor 20
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [6-[[6-(Acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 13-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7622 76.22%
Caco-2 - 0.8722 87.22%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8966 89.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8015 80.15%
OATP1B3 inhibitior - 0.4247 42.47%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5724 57.24%
BSEP inhibitior + 0.9330 93.30%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate + 0.6004 60.04%
CYP3A4 substrate + 0.7323 73.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8781 87.81%
CYP3A4 inhibition - 0.9398 93.98%
CYP2C9 inhibition - 0.8632 86.32%
CYP2C19 inhibition - 0.9090 90.90%
CYP2D6 inhibition - 0.9490 94.90%
CYP1A2 inhibition - 0.8792 87.92%
CYP2C8 inhibition + 0.7584 75.84%
CYP inhibitory promiscuity - 0.9533 95.33%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6113 61.13%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.6180 61.80%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7237 72.37%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7177 71.77%
skin sensitisation - 0.8885 88.85%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7715 77.15%
Acute Oral Toxicity (c) III 0.6866 68.66%
Estrogen receptor binding + 0.8116 81.16%
Androgen receptor binding + 0.7431 74.31%
Thyroid receptor binding + 0.5580 55.80%
Glucocorticoid receptor binding + 0.7861 78.61%
Aromatase binding + 0.6428 64.28%
PPAR gamma + 0.8314 83.14%
Honey bee toxicity - 0.6254 62.54%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9846 98.46%

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 99.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.74% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.53% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.44% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.25% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.14% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.18% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.84% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.83% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.02% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.96% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.83% 97.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.55% 97.25%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.68% 83.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.44% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.00% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.72% 92.94%

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.
Tetrapanax papyrifer

Cross-Links

Top
PubChem 85279327
LOTUS LTS0177301
wikiData Q105011389