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[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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 23efebbc-5b3a-452b-9dbd-2efa0a37341d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H58O7/c1-21(37)40-25-20-27-33(8)16-14-28(41-22(2)38)31(4,5)26(33)13-18-34(27,9)35(10)17-12-24(30(25)35)36(11)19-15-29(43-36)32(6,7)42-23(3)39/h24-30H,12-20H2,1-11H3/t24-,25+,26-,27+,28-,29-,30-,33-,34+,35+,36-/m0/s1
InChI Key JJKXJKWBBZVYDH-MXUALRLVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O7
Molecular Weight 602.80 g/mol
Exact Mass 602.41825418 g/mol
Topological Polar Surface Area (TPSA) 88.10 Ų
XlogP 7.60
Atomic LogP (AlogP) 7.42
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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 + 0.9894 98.94%
Caco-2 - 0.7714 77.14%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7890 78.90%
OATP2B1 inhibitior - 0.7132 71.32%
OATP1B1 inhibitior + 0.8572 85.72%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9020 90.20%
P-glycoprotein inhibitior + 0.7914 79.14%
P-glycoprotein substrate - 0.6490 64.90%
CYP3A4 substrate + 0.7471 74.71%
CYP2C9 substrate - 0.7907 79.07%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition - 0.6454 64.54%
CYP2C9 inhibition - 0.7924 79.24%
CYP2C19 inhibition - 0.6855 68.55%
CYP2D6 inhibition - 0.9580 95.80%
CYP1A2 inhibition - 0.9137 91.37%
CYP2C8 inhibition + 0.6180 61.80%
CYP inhibitory promiscuity - 0.9138 91.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6246 62.46%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.6507 65.07%
Skin corrosion - 0.8532 85.32%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6491 64.91%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8528 85.28%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.5702 57.02%
Acute Oral Toxicity (c) III 0.5519 55.19%
Estrogen receptor binding + 0.6733 67.33%
Androgen receptor binding + 0.7227 72.27%
Thyroid receptor binding + 0.5188 51.88%
Glucocorticoid receptor binding + 0.7282 72.82%
Aromatase binding + 0.7302 73.02%
PPAR gamma + 0.7008 70.08%
Honey bee toxicity - 0.6450 64.50%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9922 99.22%

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 96.46% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 93.49% 92.98%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.62% 89.05%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.77% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.71% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 91.15% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 91.12% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.85% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.96% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.51% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.29% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.27% 96.77%
CHEMBL259 P32245 Melanocortin receptor 4 85.19% 95.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.72% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.36% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 84.15% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.08% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.54% 97.28%
CHEMBL5028 O14672 ADAM10 83.13% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.15% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.25% 91.11%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.17% 97.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.84% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.17% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.11% 92.62%

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.
Ibicella lutea

Cross-Links

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PubChem 11456204
LOTUS LTS0208321
wikiData Q105129708