PlantaeDB Logo
Login Sign-up

[(E,2S,3R,4S)-4-hydroxy-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-propan-2-ylhept-5-en-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 98baa2b0-4e6e-4335-9595-f0a110ced36e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name [(E,2S,3R,4S)-4-hydroxy-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-propan-2-ylhept-5-en-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H56O4/c1-11-23(20(2)3)29(37)30(38-22(5)35)21(4)24-14-18-34(10)26-12-13-27-31(6,7)28(36)16-17-32(27,8)25(26)15-19-33(24,34)9/h11,20-21,24,27-30,36-37H,12-19H2,1-10H3/b23-11+/t21-,24+,27-,28-,29-,30+,32+,33+,34-/m0/s1
InChI Key SXYWLRGQHFDETK-FPHFNQAOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H56O4
Molecular Weight 528.80 g/mol
Exact Mass 528.41786026 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 8.00
Atomic LogP (AlogP) 7.63
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(E,2S,3R,4S)-4-hydroxy-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-propan-2-ylhept-5-en-3-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9943 99.43%
Caco-2 - 0.6548 65.48%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8645 86.45%
OATP2B1 inhibitior - 0.7121 71.21%
OATP1B1 inhibitior + 0.8330 83.30%
OATP1B3 inhibitior - 0.2569 25.69%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5821 58.21%
BSEP inhibitior + 0.8968 89.68%
P-glycoprotein inhibitior + 0.6716 67.16%
P-glycoprotein substrate - 0.6494 64.94%
CYP3A4 substrate + 0.6773 67.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.8768 87.68%
CYP2C9 inhibition - 0.8222 82.22%
CYP2C19 inhibition - 0.8679 86.79%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8039 80.39%
CYP2C8 inhibition + 0.5918 59.18%
CYP inhibitory promiscuity - 0.8901 89.01%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6349 63.49%
Eye corrosion - 0.9946 99.46%
Eye irritation - 0.9204 92.04%
Skin irritation + 0.6988 69.88%
Skin corrosion - 0.9554 95.54%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4021 40.21%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.7089 70.89%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.4927 49.27%
Acute Oral Toxicity (c) III 0.4376 43.76%
Estrogen receptor binding + 0.6955 69.55%
Androgen receptor binding + 0.7573 75.73%
Thyroid receptor binding + 0.5490 54.90%
Glucocorticoid receptor binding + 0.7820 78.20%
Aromatase binding + 0.7156 71.56%
PPAR gamma + 0.6460 64.60%
Honey bee toxicity - 0.6381 63.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9960 99.60%

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 97.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.35% 98.95%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 95.27% 92.95%
CHEMBL284 P27487 Dipeptidyl peptidase IV 93.61% 95.69%
CHEMBL240 Q12809 HERG 92.87% 89.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.01% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.07% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.72% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.19% 85.31%
CHEMBL221 P23219 Cyclooxygenase-1 90.02% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.13% 100.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.03% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.04% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.59% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 85.77% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.53% 98.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.37% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.12% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.63% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.61% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.99% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.46% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.75% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.39% 94.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.20% 89.50%
CHEMBL5028 O14672 ADAM10 80.63% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.40% 100.00%

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.
There are no matching plants.

Cross-Links

Top
PubChem 162981574
LOTUS LTS0055022
wikiData Q105263416