PlantaeDB Logo
Login Sign-up

(3S,8S,9S,10R,13R,14R,16S,17S)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,17-dimethyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

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 575d448e-a74b-4baf-8012-626ade823adb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 16-hydroxysteroids
IUPAC Name (3S,8S,9S,10R,13R,14R,16S,17S)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,17-dimethyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H47NO2/c1-17-6-11-25(29(5)16-17)18(2)28(4)24-10-9-23-21(22(24)15-26(28)31)8-7-19-14-20(30)12-13-27(19,23)3/h7,17-18,20-26,30-31H,6,8-16H2,1-5H3/t17-,18+,20-,21-,22+,23-,24+,25-,26-,27-,28+/m0/s1
InChI Key MWEQQZGDXZUIEF-UZSBCAGNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H47NO2
Molecular Weight 429.70 g/mol
Exact Mass 429.360679742 g/mol
Topological Polar Surface Area (TPSA) 43.70 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.26
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3S,8S,9S,10R,13R,14R,16S,17S)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,17-dimethyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9809 98.09%
Caco-2 - 0.5613 56.13%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4456 44.56%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.9286 92.86%
OATP1B3 inhibitior + 0.9558 95.58%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8634 86.34%
P-glycoprotein inhibitior - 0.6877 68.77%
P-glycoprotein substrate + 0.7466 74.66%
CYP3A4 substrate + 0.7128 71.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5873 58.73%
CYP3A4 inhibition - 0.8532 85.32%
CYP2C9 inhibition - 0.8606 86.06%
CYP2C19 inhibition - 0.9043 90.43%
CYP2D6 inhibition + 0.6395 63.95%
CYP1A2 inhibition - 0.8452 84.52%
CYP2C8 inhibition - 0.6907 69.07%
CYP inhibitory promiscuity - 0.9611 96.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5356 53.56%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9632 96.32%
Skin irritation - 0.6977 69.77%
Skin corrosion - 0.8683 86.83%
Ames mutagenesis - 0.8237 82.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6474 64.74%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.6493 64.93%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7144 71.44%
Acute Oral Toxicity (c) III 0.4664 46.64%
Estrogen receptor binding + 0.7536 75.36%
Androgen receptor binding + 0.7762 77.62%
Thyroid receptor binding + 0.6366 63.66%
Glucocorticoid receptor binding + 0.7134 71.34%
Aromatase binding + 0.5825 58.25%
PPAR gamma - 0.5119 51.19%
Honey bee toxicity - 0.7526 75.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity - 0.4216 42.16%

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 98.73% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.76% 93.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.66% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 94.45% 95.00%
CHEMBL238 Q01959 Dopamine transporter 91.00% 95.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.63% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 90.21% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.13% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.74% 90.71%
CHEMBL2581 P07339 Cathepsin D 89.30% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.90% 89.05%
CHEMBL221 P23219 Cyclooxygenase-1 87.72% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.54% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.25% 82.69%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.93% 86.00%
CHEMBL3837 P07711 Cathepsin L 85.16% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.08% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.68% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.67% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.53% 95.56%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 81.51% 95.71%
CHEMBL1871 P10275 Androgen Receptor 80.90% 96.43%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.42% 96.31%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.41% 98.46%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.08% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.02% 91.03%

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 163105116
LOTUS LTS0220415
wikiData Q105173539