PlantaeDB Logo
Login Sign-up

[(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-13-acetyloxy-6,17-dihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 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 f0bf1cff-5b86-4f0f-a07a-83413d7c2f4f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-13-acetyloxy-6,17-dihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H54O8/c1-18(35)40-25-26(30(7)14-13-24(42-30)29(5,6)39)32(9)23(38)16-34-17-33(34)15-12-22(37)28(3,4)20(33)10-11-21(34)31(32,8)27(25)41-19(2)36/h20-27,37-39H,10-17H2,1-9H3/t20-,21-,22-,23+,24+,25+,26+,27-,30-,31+,32+,33+,34-/m0/s1
InChI Key UVFJADXUWLERQA-LUWARDELSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H54O8
Molecular Weight 590.80 g/mol
Exact Mass 590.38186868 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.55
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-13-acetyloxy-6,17-dihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9772 97.72%
Caco-2 - 0.7761 77.61%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7691 76.91%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior + 0.8821 88.21%
OATP1B3 inhibitior + 0.8276 82.76%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8858 88.58%
BSEP inhibitior + 0.8226 82.26%
P-glycoprotein inhibitior + 0.6679 66.79%
P-glycoprotein substrate - 0.6830 68.30%
CYP3A4 substrate + 0.6945 69.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8394 83.94%
CYP3A4 inhibition + 0.5841 58.41%
CYP2C9 inhibition - 0.6501 65.01%
CYP2C19 inhibition - 0.6922 69.22%
CYP2D6 inhibition - 0.9565 95.65%
CYP1A2 inhibition - 0.7515 75.15%
CYP2C8 inhibition + 0.4629 46.29%
CYP inhibitory promiscuity - 0.9427 94.27%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5956 59.56%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9105 91.05%
Skin irritation - 0.5934 59.34%
Skin corrosion - 0.8985 89.85%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4891 48.91%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8739 87.39%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5597 55.97%
Acute Oral Toxicity (c) I 0.5025 50.25%
Estrogen receptor binding + 0.6628 66.28%
Androgen receptor binding + 0.7349 73.49%
Thyroid receptor binding - 0.4945 49.45%
Glucocorticoid receptor binding + 0.6909 69.09%
Aromatase binding + 0.7279 72.79%
PPAR gamma + 0.6601 66.01%
Honey bee toxicity - 0.6803 68.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9867 98.67%

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 96.47% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.86% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.82% 94.45%
CHEMBL204 P00734 Thrombin 95.05% 96.01%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.88% 96.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.94% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 91.24% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.93% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.86% 96.61%
CHEMBL3837 P07711 Cathepsin L 89.80% 96.61%
CHEMBL2581 P07339 Cathepsin D 86.80% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.65% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.56% 92.62%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.27% 82.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.95% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.24% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.20% 89.34%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.68% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.51% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.31% 95.89%
CHEMBL4683 Q12884 Fibroblast activation protein alpha 81.86% 93.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.80% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.76% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.54% 97.47%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.42% 97.28%

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.
Beesia calthifolia

Cross-Links

Top
PubChem 122187146
LOTUS LTS0049520
wikiData Q105279798