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[1-acetyloxy-12-hydroxy-17-[5-(2-hydroxypropan-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 a6d736dd-e463-45ef-a102-9ee8783503ef
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [1-acetyloxy-12-hydroxy-17-[5-(2-hydroxypropan-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/C34H56O7/c1-19(35)39-26-18-27(40-20(2)36)34(10)23(29(26,3)4)12-15-31(7)24(34)17-22(37)28-21(11-14-32(28,31)8)33(9)16-13-25(41-33)30(5,6)38/h21-28,37-38H,11-18H2,1-10H3
InChI Key WSLDSLPNFRQNCB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O7
Molecular Weight 576.80 g/mol
Exact Mass 576.40260412 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.82
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-acetyloxy-12-hydroxy-17-[5-(2-hydroxypropan-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 + 0.9799 97.99%
Caco-2 - 0.7941 79.41%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8138 81.38%
OATP2B1 inhibitior - 0.5744 57.44%
OATP1B1 inhibitior + 0.8724 87.24%
OATP1B3 inhibitior + 0.8257 82.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8608 86.08%
BSEP inhibitior + 0.6170 61.70%
P-glycoprotein inhibitior + 0.7157 71.57%
P-glycoprotein substrate - 0.6698 66.98%
CYP3A4 substrate + 0.7467 74.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8475 84.75%
CYP3A4 inhibition - 0.5797 57.97%
CYP2C9 inhibition - 0.7896 78.96%
CYP2C19 inhibition - 0.7775 77.75%
CYP2D6 inhibition - 0.9646 96.46%
CYP1A2 inhibition - 0.8023 80.23%
CYP2C8 inhibition + 0.6545 65.45%
CYP inhibitory promiscuity - 0.9546 95.46%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5877 58.77%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.5423 54.23%
Skin corrosion - 0.8909 89.09%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4392 43.92%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8914 89.14%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6502 65.02%
Acute Oral Toxicity (c) I 0.6574 65.74%
Estrogen receptor binding + 0.6411 64.11%
Androgen receptor binding + 0.7194 71.94%
Thyroid receptor binding + 0.5200 52.00%
Glucocorticoid receptor binding + 0.6885 68.85%
Aromatase binding + 0.7135 71.35%
PPAR gamma + 0.6943 69.43%
Honey bee toxicity - 0.5747 57.47%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9853 98.53%

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 96.78% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.99% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.66% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.03% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.84% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.44% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 90.35% 91.19%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.10% 89.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.23% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.45% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.42% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.04% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.77% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 87.41% 92.98%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.32% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.89% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.58% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.30% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.84% 89.00%
CHEMBL259 P32245 Melanocortin receptor 4 84.63% 95.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.54% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 84.29% 97.79%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.98% 95.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.49% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.16% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.80% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.76% 95.58%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.85% 94.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.47% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.34% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.05% 92.62%
CHEMBL2581 P07339 Cathepsin D 81.04% 98.95%
CHEMBL1871 P10275 Androgen Receptor 80.44% 96.43%

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 72963960
LOTUS LTS0249783
wikiData Q105311929