PlantaeDB Logo
Login Sign-up

[3-(1-Acetyloxy-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] 3-methylsulfanyl-3-oxopropanoate

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 cd25ef8d-0559-4b25-98e1-1886de832c8a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives
IUPAC Name [3-(1-acetyloxy-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] 3-methylsulfanyl-3-oxopropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H50O8S/c1-18(26(17-33(6)31(3,4)42-33)41-28(38)16-29(39)43-8)22-9-10-23-30-24(11-12-32(22,23)5)34(7)20(14-25(30)37)13-21(36)15-27(34)40-19(2)35/h13,18,22-27,30,37H,9-12,14-17H2,1-8H3
InChI Key OHEDEHGBHXSULQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H50O8S
Molecular Weight 618.80 g/mol
Exact Mass 618.32263972 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.43
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3-(1-Acetyloxy-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] 3-methylsulfanyl-3-oxopropanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9826 98.26%
Caco-2 - 0.7933 79.33%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7008 70.08%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8138 81.38%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8991 89.91%
P-glycoprotein inhibitior + 0.8165 81.65%
P-glycoprotein substrate + 0.6420 64.20%
CYP3A4 substrate + 0.7472 74.72%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition - 0.5718 57.18%
CYP2C9 inhibition - 0.7455 74.55%
CYP2C19 inhibition - 0.7608 76.08%
CYP2D6 inhibition - 0.9324 93.24%
CYP1A2 inhibition - 0.7233 72.33%
CYP2C8 inhibition + 0.6659 66.59%
CYP inhibitory promiscuity - 0.8565 85.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6413 64.13%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9295 92.95%
Skin irritation - 0.5379 53.79%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7514 75.14%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.5353 53.53%
skin sensitisation - 0.7995 79.95%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6597 65.97%
Acute Oral Toxicity (c) III 0.4298 42.98%
Estrogen receptor binding + 0.7467 74.67%
Androgen receptor binding + 0.7706 77.06%
Thyroid receptor binding - 0.4920 49.20%
Glucocorticoid receptor binding + 0.7545 75.45%
Aromatase binding + 0.7374 73.74%
PPAR gamma + 0.7464 74.64%
Honey bee toxicity - 0.6594 65.94%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5850 58.50%
Fish aquatic toxicity + 0.9953 99.53%

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 98.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.78% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.72% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.66% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 91.23% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 91.09% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.21% 100.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 89.42% 85.30%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.21% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.94% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.23% 89.00%
CHEMBL5028 O14672 ADAM10 86.77% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.83% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.64% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.68% 93.04%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.62% 85.31%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.58% 97.28%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.37% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.11% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.95% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.90% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.80% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.53% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.29% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.62% 91.07%

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 14160343
LOTUS LTS0017410
wikiData Q105192026