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[(3S,5R)-5-[(1S)-1-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-2,2-dimethyloxolan-3-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

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Internal ID 1d128326-aa3c-4b94-a663-4525a8455275
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(3S,5R)-5-[(1S)-1-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-2,2-dimethyloxolan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H62O10/c1-19(22-15-27(45-20(2)40)34(5,6)48-22)28-21(41)16-36(8)25-10-9-24-33(3,4)26(47-32-31(44)30(43)29(42)23(17-39)46-32)11-12-37(24)18-38(25,37)14-13-35(28,36)7/h19,21-32,39,41-44H,9-18H2,1-8H3/t19-,21+,22-,23-,24+,25+,26+,27+,28+,29-,30+,31-,32+,35-,36+,37-,38+/m1/s1
InChI Key NTQXFNKJHQJRMA-VNHVPYJPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H62O10
Molecular Weight 678.90 g/mol
Exact Mass 678.43429817 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5R)-5-[(1S)-1-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-2,2-dimethyloxolan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7400 74.00%
Caco-2 - 0.8633 86.33%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7312 73.12%
OATP2B1 inhibitior - 0.8638 86.38%
OATP1B1 inhibitior + 0.8014 80.14%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.8131 81.31%
P-glycoprotein inhibitior + 0.7782 77.82%
P-glycoprotein substrate - 0.6239 62.39%
CYP3A4 substrate + 0.7106 71.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8780 87.80%
CYP3A4 inhibition - 0.8323 83.23%
CYP2C9 inhibition - 0.7602 76.02%
CYP2C19 inhibition - 0.8712 87.12%
CYP2D6 inhibition - 0.9458 94.58%
CYP1A2 inhibition - 0.8816 88.16%
CYP2C8 inhibition + 0.6009 60.09%
CYP inhibitory promiscuity - 0.9484 94.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6655 66.55%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9117 91.17%
Skin irritation - 0.6449 64.49%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3933 39.33%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.8515 85.15%
skin sensitisation - 0.9088 90.88%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6446 64.46%
Acute Oral Toxicity (c) I 0.5278 52.78%
Estrogen receptor binding + 0.5524 55.24%
Androgen receptor binding + 0.7494 74.94%
Thyroid receptor binding - 0.6045 60.45%
Glucocorticoid receptor binding + 0.6271 62.71%
Aromatase binding + 0.6795 67.95%
PPAR gamma + 0.6627 66.27%
Honey bee toxicity - 0.6349 63.49%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5855 58.55%
Fish aquatic toxicity + 0.9009 90.09%

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 97.96% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.89% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.26% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.92% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.16% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.63% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.41% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.70% 92.86%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.21% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.09% 96.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.94% 96.21%
CHEMBL237 P41145 Kappa opioid receptor 88.94% 98.10%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.17% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.61% 89.00%
CHEMBL2581 P07339 Cathepsin D 87.48% 98.95%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.38% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 87.08% 91.19%
CHEMBL220 P22303 Acetylcholinesterase 85.82% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.73% 95.89%
CHEMBL3837 P07711 Cathepsin L 84.92% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.18% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.83% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.50% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.90% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.80% 97.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.63% 96.77%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.84% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 80.95% 95.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.19% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.19% 100.00%

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.
Corchorus depressus

Cross-Links

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PubChem 100914108
LOTUS LTS0147065
wikiData Q105185605