PlantaeDB Logo
Login Sign-up

[3,17-Dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-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

Top
Internal ID b20b010d-9526-43e1-a91c-12a3ca2fcaab
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [3,17-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2C3(CCC(C(C3CCC2(C4(C1C(CC4)(C5(CCC(O5)C(C)(C)O)C)O)C)C)(C)C)O)C
SMILES (Isomeric) CC(=O)OC1CC2C3(CCC(C(C3CCC2(C4(C1C(CC4)(C5(CCC(O5)C(C)(C)O)C)O)C)C)(C)C)O)C
InChI InChI=1S/C32H54O6/c1-19(33)37-20-18-22-28(6)13-11-23(34)26(2,3)21(28)10-14-29(22,7)30(8)16-17-32(36,25(20)30)31(9)15-12-24(38-31)27(4,5)35/h20-25,34-36H,10-18H2,1-9H3
InChI Key VFLCKJPVDPYIKP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H54O6
Molecular Weight 534.80 g/mol
Exact Mass 534.39203944 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.40
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3,17-Dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9846 98.46%
Caco-2 - 0.6825 68.25%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7798 77.98%
OATP2B1 inhibitior - 0.5718 57.18%
OATP1B1 inhibitior + 0.8893 88.93%
OATP1B3 inhibitior + 0.8439 84.39%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8358 83.58%
BSEP inhibitior + 0.5583 55.83%
P-glycoprotein inhibitior - 0.4602 46.02%
P-glycoprotein substrate - 0.6842 68.42%
CYP3A4 substrate + 0.7363 73.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8475 84.75%
CYP3A4 inhibition - 0.5972 59.72%
CYP2C9 inhibition - 0.7612 76.12%
CYP2C19 inhibition - 0.7244 72.44%
CYP2D6 inhibition - 0.9605 96.05%
CYP1A2 inhibition - 0.7599 75.99%
CYP2C8 inhibition + 0.5597 55.97%
CYP inhibitory promiscuity - 0.9247 92.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5803 58.03%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9269 92.69%
Skin irritation - 0.5232 52.32%
Skin corrosion - 0.9098 90.98%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4752 47.52%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8781 87.81%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6347 63.47%
Acute Oral Toxicity (c) I 0.6472 64.72%
Estrogen receptor binding + 0.6343 63.43%
Androgen receptor binding + 0.7005 70.05%
Thyroid receptor binding + 0.5684 56.84%
Glucocorticoid receptor binding + 0.7141 71.41%
Aromatase binding + 0.7166 71.66%
PPAR gamma + 0.6339 63.39%
Honey bee toxicity - 0.6399 63.99%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9790 97.90%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.40% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.58% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.49% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.03% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.59% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 92.43% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.05% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 89.59% 91.19%
CHEMBL259 P32245 Melanocortin receptor 4 88.07% 95.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.91% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.49% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.42% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.91% 100.00%
CHEMBL204 P00734 Thrombin 85.40% 96.01%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.45% 82.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.15% 85.30%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.04% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.89% 99.23%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.67% 90.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.60% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.32% 93.04%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.24% 94.23%
CHEMBL5028 O14672 ADAM10 81.76% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.50% 91.07%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.43% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.22% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.80% 96.77%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.43% 95.58%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.41% 94.97%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.21% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.16% 89.00%

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.
Betula maximowicziana

Cross-Links

Top
PubChem 73017217
LOTUS LTS0255112
wikiData Q105285359