PlantaeDB Logo
Login Sign-up

[(3S,5S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl 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 92940a05-3765-4bcc-a8ff-187a16b4d69d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3S,5S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H38O4/c1-5-18-7-9-22-21-8-6-19-14-20(29-17(3)27)10-13-25(19,15-28-16(2)26)23(21)11-12-24(18,22)4/h5,18-23H,1,6-15H2,2-4H3/t18-,19-,20-,21-,22-,23-,24+,25+/m0/s1
InChI Key GPZYVBVOQWNBFG-TXZJDNNISA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C25H38O4
Molecular Weight 402.60 g/mol
Exact Mass 402.27700969 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.31
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3S,5S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9928 99.28%
Caco-2 - 0.5330 53.30%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7853 78.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8645 86.45%
OATP1B3 inhibitior + 0.9237 92.37%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8758 87.58%
P-glycoprotein inhibitior + 0.6475 64.75%
P-glycoprotein substrate - 0.7701 77.01%
CYP3A4 substrate + 0.7437 74.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.6265 62.65%
CYP2C9 inhibition - 0.8963 89.63%
CYP2C19 inhibition - 0.8461 84.61%
CYP2D6 inhibition - 0.9501 95.01%
CYP1A2 inhibition - 0.9316 93.16%
CYP2C8 inhibition + 0.4463 44.63%
CYP inhibitory promiscuity - 0.8284 82.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6370 63.70%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.5223 52.23%
Skin corrosion - 0.9722 97.22%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7168 71.68%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.7077 70.77%
skin sensitisation - 0.8355 83.55%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6769 67.69%
Acute Oral Toxicity (c) III 0.8416 84.16%
Estrogen receptor binding + 0.9145 91.45%
Androgen receptor binding + 0.6791 67.91%
Thyroid receptor binding + 0.5266 52.66%
Glucocorticoid receptor binding + 0.8875 88.75%
Aromatase binding + 0.7376 73.76%
PPAR gamma + 0.6344 63.44%
Honey bee toxicity - 0.5925 59.25%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.42% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.83% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.46% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.66% 96.38%
CHEMBL233 P35372 Mu opioid receptor 92.04% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.83% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 91.45% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.23% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.83% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.09% 94.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.92% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 86.92% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.76% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.45% 82.69%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.36% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.13% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.94% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.31% 94.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.14% 89.05%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 82.91% 100.00%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 82.25% 82.05%
CHEMBL5028 O14672 ADAM10 82.22% 97.50%
CHEMBL237 P41145 Kappa opioid receptor 81.70% 98.10%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.12% 91.65%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.81% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.55% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.08% 92.94%

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 54597798
LOTUS LTS0244258
wikiData Q105015277