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(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,20S)-2-hydroxy-9-(hydroxymethyl)-10-[(2R,3R,4S,5S,6R)-5-hydroxy-6-methyl-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carbaldehyde

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 c37ea2af-ef04-4b25-bdc7-cbf9454ab43c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,20S)-2-hydroxy-9-(hydroxymethyl)-10-[(2R,3R,4S,5S,6R)-5-hydroxy-6-methyl-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H76O19/c1-22-30(54)37(66-39-35(59)33(57)31(55)23(17-49)63-39)38(67-40-36(60)34(58)32(56)24(18-50)64-40)41(62-22)65-29-9-10-43(3)25(44(29,4)20-52)7-11-45(5)26(43)8-12-48-27-15-42(2,19-51)13-14-47(27,21-61-48)28(53)16-46(45,48)6/h8,12,19,22-41,49-50,52-60H,7,9-11,13-18,20-21H2,1-6H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38-,39+,40+,41+,42+,43+,44+,45-,46+,47-,48+/m1/s1
InChI Key JETOIWBHCPVVME-BMFJVJKNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O19
Molecular Weight 957.10 g/mol
Exact Mass 956.49808019 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.22
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,20S)-2-hydroxy-9-(hydroxymethyl)-10-[(2R,3R,4S,5S,6R)-5-hydroxy-6-methyl-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-20-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6708 67.08%
Caco-2 - 0.8819 88.19%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7089 70.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8302 83.02%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7603 76.03%
P-glycoprotein inhibitior + 0.7543 75.43%
P-glycoprotein substrate + 0.5641 56.41%
CYP3A4 substrate + 0.7351 73.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8317 83.17%
CYP3A4 inhibition - 0.9310 93.10%
CYP2C9 inhibition - 0.9088 90.88%
CYP2C19 inhibition - 0.8876 88.76%
CYP2D6 inhibition - 0.9540 95.40%
CYP1A2 inhibition - 0.9169 91.69%
CYP2C8 inhibition + 0.7134 71.34%
CYP inhibitory promiscuity - 0.9598 95.98%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6378 63.78%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.5840 58.40%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7462 74.62%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5564 55.64%
skin sensitisation - 0.9270 92.70%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.4795 47.95%
Acute Oral Toxicity (c) I 0.7456 74.56%
Estrogen receptor binding + 0.7555 75.55%
Androgen receptor binding + 0.7592 75.92%
Thyroid receptor binding - 0.5433 54.33%
Glucocorticoid receptor binding + 0.6760 67.60%
Aromatase binding + 0.6306 63.06%
PPAR gamma + 0.7613 76.13%
Honey bee toxicity - 0.6319 63.19%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9200 92.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.01% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.69% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 92.78% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.21% 91.24%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 90.07% 97.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.38% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.01% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.07% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.86% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.47% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.47% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.70% 86.33%
CHEMBL2581 P07339 Cathepsin D 85.50% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.82% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.17% 95.56%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.89% 92.78%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.72% 100.00%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 82.21% 97.34%

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.
Clinopodium vulgare

Cross-Links

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PubChem 162918523
LOTUS LTS0184671
wikiData Q105126391