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Hapepunine

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

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Internal ID c55ef7b5-d082-406e-b7f3-63c40a1815f3
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]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H47NO2/c1-17-6-9-24(29(5)16-17)18(2)26-25(31)15-23-21-8-7-19-14-20(30)10-12-27(19,3)22(21)11-13-28(23,26)4/h7,17-18,20-26,30-31H,6,8-16H2,1-5H3
InChI Key QFHXSIDXKCKLAC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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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

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68422-01-5
17-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
C28H47NO2
CHEBI:229134
MFCD29917892
DA-64022
17-[1-(1,5-dimethyl-2-piperidyl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

2D Structure

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2D Structure of Hapepunine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9809 98.09%
Caco-2 - 0.5740 57.40%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4456 44.56%
OATP2B1 inhibitior - 0.7187 71.87%
OATP1B1 inhibitior + 0.9391 93.91%
OATP1B3 inhibitior + 0.9558 95.58%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8360 83.60%
P-glycoprotein inhibitior - 0.6315 63.15%
P-glycoprotein substrate + 0.7707 77.07%
CYP3A4 substrate + 0.7421 74.21%
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 - 0.5969 59.69%
CYP inhibitory promiscuity - 0.9611 96.11%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5356 53.56%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9731 97.31%
Skin irritation - 0.6977 69.77%
Skin corrosion - 0.8683 86.83%
Ames mutagenesis - 0.8878 88.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3868 38.68%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.6092 60.92%
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 - 0.9143 91.43%
Acute Oral Toxicity (c) III 0.4664 46.64%
Estrogen receptor binding + 0.7495 74.95%
Androgen receptor binding + 0.7630 76.30%
Thyroid receptor binding + 0.5703 57.03%
Glucocorticoid receptor binding + 0.6909 69.09%
Aromatase binding + 0.5240 52.40%
PPAR gamma - 0.5250 52.50%
Honey bee toxicity - 0.7425 74.25%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity - 0.4216 42.16%

Targets

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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 98.93% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.47% 93.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.16% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.94% 95.58%
CHEMBL2581 P07339 Cathepsin D 94.91% 98.95%
CHEMBL1914 P06276 Butyrylcholinesterase 94.85% 95.00%
CHEMBL238 Q01959 Dopamine transporter 93.36% 95.88%
CHEMBL221 P23219 Cyclooxygenase-1 93.14% 90.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.89% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.29% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.23% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.14% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.75% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.28% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.71% 93.40%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.08% 95.89%
CHEMBL242 Q92731 Estrogen receptor beta 85.68% 98.35%
CHEMBL226 P30542 Adenosine A1 receptor 85.32% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.58% 94.45%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.46% 98.46%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.23% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.35% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.24% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.03% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.42% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.86% 91.03%
CHEMBL1871 P10275 Androgen Receptor 80.28% 96.43%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.20% 92.86%

Plants that contains it

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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

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PubChem 78407192
LOTUS LTS0015185
wikiData Q105219553