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N-methylpachysamine A

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 3a2dfff7-7d28-433e-939a-483e6bba57e6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
IUPAC Name (3S,10S,13S,17S)-17-[1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILES (Canonical) CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N(C)C)C)C)N(C)C
SMILES (Isomeric) CC([C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C
InChI InChI=1S/C25H46N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h17-23H,8-16H2,1-7H3/t17?,18?,19-,20?,21+,22?,23?,24-,25+/m0/s1
InChI Key IHGKQRLXUYWOQB-NIWNDZFISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H46N2
Molecular Weight 374.60 g/mol
Exact Mass 374.366099476 g/mol
Topological Polar Surface Area (TPSA) 6.50 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.53
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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NSC748910
NSC-748910

2D Structure

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2D Structure of N-methylpachysamine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9743 97.43%
Caco-2 + 0.5358 53.58%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Lysosomes 0.5287 52.87%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8657 86.57%
OATP1B3 inhibitior + 0.9465 94.65%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior - 0.5054 50.54%
P-glycoprotein inhibitior - 0.6769 67.69%
P-glycoprotein substrate - 0.6174 61.74%
CYP3A4 substrate + 0.6967 69.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.6225 62.25%
CYP3A4 inhibition - 0.7904 79.04%
CYP2C9 inhibition - 0.8894 88.94%
CYP2C19 inhibition - 0.8503 85.03%
CYP2D6 inhibition - 0.9155 91.55%
CYP1A2 inhibition - 0.8651 86.51%
CYP2C8 inhibition - 0.8697 86.97%
CYP inhibitory promiscuity - 0.6825 68.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5661 56.61%
Eye corrosion - 0.9176 91.76%
Eye irritation - 0.8982 89.82%
Skin irritation - 0.6053 60.53%
Skin corrosion + 0.6869 68.69%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5862 58.62%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.6803 68.03%
skin sensitisation - 0.7300 73.00%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8584 85.84%
Acute Oral Toxicity (c) III 0.5835 58.35%
Estrogen receptor binding + 0.8988 89.88%
Androgen receptor binding + 0.7401 74.01%
Thyroid receptor binding + 0.6390 63.90%
Glucocorticoid receptor binding + 0.7158 71.58%
Aromatase binding + 0.6118 61.18%
PPAR gamma + 0.5264 52.64%
Honey bee toxicity - 0.5785 57.85%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9762 97.62%

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 96.08% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.86% 96.09%
CHEMBL237 P41145 Kappa opioid receptor 95.01% 98.10%
CHEMBL204 P00734 Thrombin 94.72% 96.01%
CHEMBL1871 P10275 Androgen Receptor 93.40% 96.43%
CHEMBL233 P35372 Mu opioid receptor 93.24% 97.93%
CHEMBL3837 P07711 Cathepsin L 89.72% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.92% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 88.35% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.79% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.38% 97.79%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 87.00% 92.50%
CHEMBL236 P41143 Delta opioid receptor 86.89% 99.35%
CHEMBL238 Q01959 Dopamine transporter 86.63% 95.88%
CHEMBL221 P23219 Cyclooxygenase-1 86.26% 90.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.66% 96.38%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.54% 85.31%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.98% 82.69%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.90% 95.69%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 83.43% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.08% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.94% 97.14%
CHEMBL2801 Q13557 CaM kinase II delta 82.87% 84.49%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 82.70% 99.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.57% 96.77%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.42% 89.05%
CHEMBL274 P51681 C-C chemokine receptor type 5 82.17% 98.77%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.86% 92.86%
CHEMBL228 P31645 Serotonin transporter 81.83% 95.51%
CHEMBL202 P00374 Dihydrofolate reductase 81.81% 89.92%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.61% 93.04%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.55% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.35% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.72% 85.11%

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.
Sarcococca hookeriana

Cross-Links

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PubChem 54612858
LOTUS LTS0266961
wikiData Q104401498