PlantaeDB Logo
Login Sign-up

Parkeyl 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

Top
Internal ID 8764e614-bddf-42d9-917d-bbfcbc68e275
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(CCC=C(C)C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C
SMILES (Isomeric) C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C
InChI InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,16,22,24,26-28H,10,12-15,17-20H2,1-9H3/t22-,24-,26-,27+,28+,30-,31-,32+/m1/s1
InChI Key LUYVRICDGSTYQC-ALOSQCKVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H52O2
Molecular Weight 468.80 g/mol
Exact Mass 468.396730897 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.80
Atomic LogP (AlogP) 8.91
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
55570-91-7
Lanosta-9(11),24-dien-3.beta.-yl acetate
Lanosta-9(11),24-dien-3beta-yl acetate
[(3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Lanosta-9(11),24-dien-3-ol, acetate, (3.beta.)-
((3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-((2R)-6-methylhept-5-en-2-yl)-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-yl) acetate
RefChem:170092
Lanosta-9(11),24-dien-3-ol, acetate, (3beta)-
LUYVRICDGSTYQC-ALOSQCKVSA-N
Parkeol acetate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Parkeyl acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5086 50.86%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6637 66.37%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior - 0.3608 36.08%
OATP1B3 inhibitior - 0.5698 56.98%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9394 93.94%
P-glycoprotein inhibitior + 0.7337 73.37%
P-glycoprotein substrate - 0.7398 73.98%
CYP3A4 substrate + 0.6507 65.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8659 86.59%
CYP2C9 inhibition - 0.8900 89.00%
CYP2C19 inhibition + 0.6666 66.66%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.9277 92.77%
CYP2C8 inhibition - 0.6247 62.47%
CYP inhibitory promiscuity - 0.6517 65.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4964 49.64%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9363 93.63%
Skin irritation + 0.5372 53.72%
Skin corrosion - 0.9829 98.29%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8037 80.37%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6371 63.71%
skin sensitisation + 0.6011 60.11%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7724 77.24%
Acute Oral Toxicity (c) III 0.8629 86.29%
Estrogen receptor binding + 0.8441 84.41%
Androgen receptor binding + 0.7515 75.15%
Thyroid receptor binding + 0.6802 68.02%
Glucocorticoid receptor binding + 0.8391 83.91%
Aromatase binding + 0.7862 78.62%
PPAR gamma + 0.7031 70.31%
Honey bee toxicity - 0.7514 75.14%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6355 63.55%
Fish aquatic toxicity + 0.9970 99.70%

Targets

Top

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 98.26% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.82% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.92% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.21% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.14% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.03% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.52% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.77% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 85.72% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.90% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.37% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.32% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.18% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.25% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.52% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.79% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.69% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.08% 94.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.90% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.06% 95.50%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 14483937
LOTUS LTS0231822
wikiData Q105157707