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[17-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-12-hydroxy-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 08b30b40-581a-4478-805c-92b3a1c7cbe2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [17-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-12-hydroxy-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/C34H56O6/c1-20(35)38-26-13-15-31(7)24(29(26,3)4)12-17-32(8)25(31)19-23(37)28-22(11-16-33(28,32)9)34(10)18-14-27(40-34)30(5,6)39-21(2)36/h22-28,37H,11-19H2,1-10H3
InChI Key TWRWTOXPYGQKPW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O6
Molecular Weight 560.80 g/mol
Exact Mass 560.40768950 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 7.10
Atomic LogP (AlogP) 6.85
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-12-hydroxy-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 + 0.9804 98.04%
Caco-2 - 0.7557 75.57%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8109 81.09%
OATP2B1 inhibitior - 0.5691 56.91%
OATP1B1 inhibitior + 0.8278 82.78%
OATP1B3 inhibitior + 0.8473 84.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8386 83.86%
P-glycoprotein inhibitior + 0.7228 72.28%
P-glycoprotein substrate - 0.6577 65.77%
CYP3A4 substrate + 0.7529 75.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8314 83.14%
CYP3A4 inhibition - 0.5425 54.25%
CYP2C9 inhibition - 0.7938 79.38%
CYP2C19 inhibition - 0.7771 77.71%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.8607 86.07%
CYP2C8 inhibition + 0.5827 58.27%
CYP inhibitory promiscuity - 0.9483 94.83%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6219 62.19%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9104 91.04%
Skin irritation + 0.4917 49.17%
Skin corrosion - 0.8779 87.79%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8718 87.18%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6400 64.00%
Acute Oral Toxicity (c) III 0.4988 49.88%
Estrogen receptor binding + 0.6254 62.54%
Androgen receptor binding + 0.7464 74.64%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6903 69.03%
Aromatase binding + 0.7294 72.94%
PPAR gamma + 0.6705 67.05%
Honey bee toxicity - 0.5978 59.78%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9841 98.41%

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 97.23% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.44% 82.69%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.40% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 92.48% 97.79%
CHEMBL4302 P08183 P-glycoprotein 1 92.32% 92.98%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.19% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 90.86% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.51% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 87.77% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.34% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.93% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.29% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.53% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.17% 96.77%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.66% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.63% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.59% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.41% 89.00%
CHEMBL5028 O14672 ADAM10 83.26% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.73% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 82.13% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.70% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.47% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.26% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.26% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.62% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73798102
LOTUS LTS0123226
wikiData Q105266055