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[17-[2,5-dimethyl-5-(2-methylbutan-2-yl)oxolan-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 b12cc9c8-989d-4bfb-84fc-0909faa3fb9e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [17-[2,5-dimethyl-5-(2-methylbutan-2-yl)oxolan-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) CCC(C)(C)C1(CCC(O1)(C)C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C)C
SMILES (Isomeric) CCC(C)(C)C1(CCC(O1)(C)C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C)C
InChI InChI=1S/C35H60O3/c1-12-29(3,4)35(11)22-21-34(10,38-35)25-15-19-32(8)24(25)13-14-27-31(7)18-17-28(37-23(2)36)30(5,6)26(31)16-20-33(27,32)9/h24-28H,12-22H2,1-11H3
InChI Key WZNHAVSCNBJFAG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H60O3
Molecular Weight 528.80 g/mol
Exact Mass 528.45424577 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 10.20
Atomic LogP (AlogP) 9.37
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-[2,5-dimethyl-5-(2-methylbutan-2-yl)oxolan-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 + 1.0000 100.00%
Caco-2 - 0.6717 67.17%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6104 61.04%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.8479 84.79%
OATP1B3 inhibitior + 0.9600 96.00%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8894 88.94%
P-glycoprotein inhibitior + 0.6620 66.20%
P-glycoprotein substrate - 0.7240 72.40%
CYP3A4 substrate + 0.7279 72.79%
CYP2C9 substrate - 0.7907 79.07%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition - 0.6635 66.35%
CYP2C9 inhibition - 0.5623 56.23%
CYP2C19 inhibition + 0.6473 64.73%
CYP2D6 inhibition - 0.9452 94.52%
CYP1A2 inhibition - 0.9403 94.03%
CYP2C8 inhibition + 0.5331 53.31%
CYP inhibitory promiscuity - 0.6413 64.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6351 63.51%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.8931 89.31%
Skin irritation - 0.7240 72.40%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4512 45.12%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.7223 72.23%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8959 89.59%
Acute Oral Toxicity (c) III 0.6494 64.94%
Estrogen receptor binding + 0.7233 72.33%
Androgen receptor binding + 0.7357 73.57%
Thyroid receptor binding + 0.6154 61.54%
Glucocorticoid receptor binding + 0.6812 68.12%
Aromatase binding + 0.7390 73.90%
PPAR gamma + 0.6163 61.63%
Honey bee toxicity - 0.6987 69.87%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9936 99.36%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.61% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.93% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.73% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.13% 91.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.10% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.72% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.68% 82.69%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.27% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.87% 97.14%
CHEMBL233 P35372 Mu opioid receptor 84.81% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.57% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.49% 96.77%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.41% 97.28%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.21% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.17% 93.04%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.17% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.08% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.93% 91.19%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.84% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.54% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.52% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.49% 82.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.40% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.32% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.92% 96.61%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.20% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.98% 95.89%
CHEMBL5028 O14672 ADAM10 80.56% 97.50%

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.
Pilocarpus spicatus

Cross-Links

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PubChem 162962177
LOTUS LTS0225743
wikiData Q105323338