PlantaeDB Logo
Login Sign-up

[(3S,5S,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(E,2S,5S)-5-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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

Top
Internal ID f723f806-53a9-473b-bb74-ac51d06975a2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives
IUPAC Name [(3S,5S,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(E,2S,5S)-5-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H48O2/c1-7-19(2)8-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-20,22-27H,7,10-18H2,1-6H3/b9-8+/t19-,20-,22-,23-,24+,25+,26+,27-,28-,29-/m0/s1
InChI Key UYLNVBMDYCAKQN-PEHSCQSYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H48O2
Molecular Weight 428.70 g/mol
Exact Mass 428.365430770 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.20
Atomic LogP (AlogP) 7.82
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5527 55.27%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Plasma membrane 0.4417 44.17%
OATP2B1 inhibitior - 0.7226 72.26%
OATP1B1 inhibitior + 0.7977 79.77%
OATP1B3 inhibitior + 0.9621 96.21%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9341 93.41%
P-glycoprotein inhibitior + 0.6779 67.79%
P-glycoprotein substrate - 0.7116 71.16%
CYP3A4 substrate + 0.7279 72.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.8514 85.14%
CYP2C9 inhibition - 0.9061 90.61%
CYP2C19 inhibition + 0.5916 59.16%
CYP2D6 inhibition - 0.9417 94.17%
CYP1A2 inhibition - 0.8946 89.46%
CYP2C8 inhibition - 0.7026 70.26%
CYP inhibitory promiscuity - 0.6900 69.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5527 55.27%
Eye corrosion - 0.9817 98.17%
Eye irritation - 0.9423 94.23%
Skin irritation - 0.5377 53.77%
Skin corrosion - 0.9808 98.08%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7549 75.49%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation + 0.5704 57.04%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8287 82.87%
Acute Oral Toxicity (c) III 0.8367 83.67%
Estrogen receptor binding + 0.8453 84.53%
Androgen receptor binding + 0.7359 73.59%
Thyroid receptor binding - 0.5374 53.74%
Glucocorticoid receptor binding + 0.6854 68.54%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.5960 59.60%
Honey bee toxicity - 0.5966 59.66%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9958 99.58%

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 98.78% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.93% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.60% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.52% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.40% 91.11%
CHEMBL236 P41143 Delta opioid receptor 93.03% 99.35%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.49% 82.69%
CHEMBL202 P00374 Dihydrofolate reductase 91.72% 89.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.09% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 90.10% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.96% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 89.55% 98.10%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.77% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.58% 100.00%
CHEMBL2581 P07339 Cathepsin D 87.46% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 87.42% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.39% 96.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.60% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.13% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.11% 98.75%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.68% 92.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.63% 97.50%
CHEMBL233 P35372 Mu opioid receptor 84.52% 97.93%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.84% 95.36%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.65% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.52% 96.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.24% 82.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.10% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.00% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.99% 95.58%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.90% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.16% 93.56%

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 163193683
LOTUS LTS0070335
wikiData Q105281620