PlantaeDB Logo
Login Sign-up

17-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-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 e8ea9410-2a2a-4173-baee-65a0873f040c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes
IUPAC Name 17-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SMILES (Canonical) CC1CCC(N(C1)C)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)CO)O
SMILES (Isomeric) CC1CCC(N(C1)C)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)CO)O
InChI InChI=1S/C28H47NO3/c1-17-5-8-24(29(4)15-17)18(2)26-25(32)14-23-21-7-6-19-13-20(31)9-11-27(19,3)22(21)10-12-28(23,26)16-30/h6,17-18,20-26,30-32H,5,7-16H2,1-4H3
InChI Key STCDFEAJLQERQV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H47NO3
Molecular Weight 445.70 g/mol
Exact Mass 445.35559436 g/mol
Topological Polar Surface Area (TPSA) 63.90 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.24
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 17-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-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 + 0.9649 96.49%
Caco-2 - 0.5968 59.68%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4551 45.51%
OATP2B1 inhibitior - 0.7182 71.82%
OATP1B1 inhibitior + 0.9218 92.18%
OATP1B3 inhibitior + 0.9531 95.31%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8674 86.74%
P-glycoprotein inhibitior - 0.6491 64.91%
P-glycoprotein substrate + 0.7710 77.10%
CYP3A4 substrate + 0.7216 72.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5190 51.90%
CYP3A4 inhibition - 0.8515 85.15%
CYP2C9 inhibition - 0.8982 89.82%
CYP2C19 inhibition - 0.9309 93.09%
CYP2D6 inhibition - 0.6240 62.40%
CYP1A2 inhibition - 0.9129 91.29%
CYP2C8 inhibition + 0.4839 48.39%
CYP inhibitory promiscuity - 0.9579 95.79%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5524 55.24%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9740 97.40%
Skin irritation - 0.7261 72.61%
Skin corrosion - 0.8899 88.99%
Ames mutagenesis - 0.8948 89.48%
Human Ether-a-go-go-Related Gene inhibition + 0.6556 65.56%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8388 83.88%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8779 87.79%
Acute Oral Toxicity (c) III 0.6161 61.61%
Estrogen receptor binding + 0.7115 71.15%
Androgen receptor binding + 0.7775 77.75%
Thyroid receptor binding + 0.5613 56.13%
Glucocorticoid receptor binding + 0.6821 68.21%
Aromatase binding + 0.5529 55.29%
PPAR gamma - 0.5217 52.17%
Honey bee toxicity - 0.7546 75.46%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.5542 55.42%

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 99.30% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.97% 97.25%
CHEMBL4072 P07858 Cathepsin B 96.91% 93.67%
CHEMBL2581 P07339 Cathepsin D 96.40% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 93.29% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 92.84% 90.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.62% 95.58%
CHEMBL226 P30542 Adenosine A1 receptor 92.52% 95.93%
CHEMBL238 Q01959 Dopamine transporter 92.35% 95.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.20% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.78% 97.09%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 91.15% 98.46%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.71% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.84% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.98% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.10% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.95% 96.77%
CHEMBL233 P35372 Mu opioid receptor 85.45% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.33% 94.45%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.69% 86.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.37% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 84.34% 94.75%
CHEMBL1914 P06276 Butyrylcholinesterase 83.71% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.12% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.96% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.38% 92.86%
CHEMBL2996 Q05655 Protein kinase C delta 81.63% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.26% 100.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.91% 96.03%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.81% 99.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.56% 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 162884844
LOTUS LTS0145436
wikiData Q105260146