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10,13-dimethyl-17-[1-(3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

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 0867a8e7-4c74-4753-ba51-a19d57f9fd86
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10,13-dimethyl-17-[1-(3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILES (Canonical) CC(C)C1CCNC1CC(C)C2CCC3C2(CCC4C3=CCC5C4(CCC(C5)N)C)C
SMILES (Isomeric) CC(C)C1CCNC1CC(C)C2CCC3C2(CCC4C3=CCC5C4(CCC(C5)N)C)C
InChI InChI=1S/C29H50N2/c1-18(2)22-12-15-31-27(22)16-19(3)24-8-9-25-23-7-6-20-17-21(30)10-13-28(20,4)26(23)11-14-29(24,25)5/h7,18-22,24-27,31H,6,8-17,30H2,1-5H3
InChI Key DJOKKNIZCWEFCB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50N2
Molecular Weight 426.70 g/mol
Exact Mass 426.397399603 g/mol
Topological Polar Surface Area (TPSA) 38.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.55
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,13-dimethyl-17-[1-(3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9920 99.20%
Caco-2 - 0.5655 56.55%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Lysosomes 0.5858 58.58%
OATP2B1 inhibitior - 0.5816 58.16%
OATP1B1 inhibitior + 0.9018 90.18%
OATP1B3 inhibitior + 0.9433 94.33%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior + 0.6945 69.45%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.7064 70.64%
CYP3A4 substrate + 0.6472 64.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4710 47.10%
CYP3A4 inhibition - 0.7929 79.29%
CYP2C9 inhibition - 0.7315 73.15%
CYP2C19 inhibition - 0.7483 74.83%
CYP2D6 inhibition - 0.7573 75.73%
CYP1A2 inhibition - 0.7535 75.35%
CYP2C8 inhibition - 0.7248 72.48%
CYP inhibitory promiscuity + 0.5497 54.97%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5698 56.98%
Eye corrosion - 0.9430 94.30%
Eye irritation - 0.9590 95.90%
Skin irritation - 0.7015 70.15%
Skin corrosion - 0.7574 75.74%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6824 68.24%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5544 55.44%
skin sensitisation - 0.6831 68.31%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8172 81.72%
Acute Oral Toxicity (c) III 0.6843 68.43%
Estrogen receptor binding + 0.7646 76.46%
Androgen receptor binding + 0.5563 55.63%
Thyroid receptor binding + 0.6890 68.90%
Glucocorticoid receptor binding + 0.7964 79.64%
Aromatase binding - 0.4836 48.36%
PPAR gamma + 0.5890 58.90%
Honey bee toxicity - 0.8064 80.64%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9845 98.45%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.61% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.53% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.55% 82.69%
CHEMBL3837 P07711 Cathepsin L 95.36% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 93.57% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 92.68% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.12% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.41% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 89.85% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 89.74% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.76% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.76% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.40% 91.03%
CHEMBL4581 P52732 Kinesin-like protein 1 87.07% 93.18%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.20% 85.31%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 83.59% 88.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.02% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.98% 92.88%
CHEMBL4208 P20618 Proteasome component C5 82.55% 90.00%
CHEMBL268 P43235 Cathepsin K 82.24% 96.85%
CHEMBL4072 P07858 Cathepsin B 81.19% 93.67%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.19% 97.23%
CHEMBL1871 P10275 Androgen Receptor 80.68% 96.43%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.56% 93.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.20% 93.99%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.07% 97.28%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73118888
LOTUS LTS0216209
wikiData Q104982556