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(4aS,5S,7S,8aS)-5-[[(4S,6R,8S,9aS)-8-methyl-6-[[(2S)-piperidin-2-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde

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 0cb90a94-b87a-448b-a9eb-7b17c337440d
Taxonomy Organoheterocyclic compounds > Quinolizines
IUPAC Name (4aS,5S,7S,8aS)-5-[[(4S,6R,8S,9aS)-8-methyl-6-[[(2S)-piperidin-2-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde
SMILES (Canonical) CC1CC2CCCC(N2C(C1)CC3CCCCN3)CC4CC(CC5C4CCCN5C=O)C
SMILES (Isomeric) C[C@H]1C[C@@H]2CCC[C@H](N2[C@H](C1)C[C@@H]3CCCCN3)C[C@@H]4C[C@@H](C[C@H]5[C@H]4CCCN5C=O)C
InChI InChI=1S/C28H49N3O/c1-20-13-22(27-10-6-12-30(19-32)28(27)16-20)17-25-9-5-8-24-14-21(2)15-26(31(24)25)18-23-7-3-4-11-29-23/h19-29H,3-18H2,1-2H3/t20-,21-,22-,23-,24-,25-,26+,27-,28-/m0/s1
InChI Key CHJLCZFYWUQFLI-REURXYIKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H49N3O
Molecular Weight 443.70 g/mol
Exact Mass 443.38756320 g/mol
Topological Polar Surface Area (TPSA) 35.60 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.21
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aS,5S,7S,8aS)-5-[[(4S,6R,8S,9aS)-8-methyl-6-[[(2S)-piperidin-2-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9772 97.72%
Caco-2 - 0.6532 65.32%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.5505 55.05%
OATP2B1 inhibitior - 0.8551 85.51%
OATP1B1 inhibitior + 0.8639 86.39%
OATP1B3 inhibitior + 0.9470 94.70%
MATE1 inhibitior - 0.8817 88.17%
OCT2 inhibitior - 0.5314 53.14%
BSEP inhibitior + 0.6725 67.25%
P-glycoprotein inhibitior - 0.5839 58.39%
P-glycoprotein substrate + 0.6924 69.24%
CYP3A4 substrate + 0.6084 60.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4692 46.92%
CYP3A4 inhibition - 0.9257 92.57%
CYP2C9 inhibition - 0.9203 92.03%
CYP2C19 inhibition - 0.8971 89.71%
CYP2D6 inhibition + 0.5595 55.95%
CYP1A2 inhibition - 0.7911 79.11%
CYP2C8 inhibition - 0.6123 61.23%
CYP inhibitory promiscuity - 0.8945 89.45%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7164 71.64%
Eye corrosion - 0.9360 93.60%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7391 73.91%
Skin corrosion - 0.8013 80.13%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4371 43.71%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.9030 90.30%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6259 62.59%
Acute Oral Toxicity (c) III 0.7443 74.43%
Estrogen receptor binding + 0.7524 75.24%
Androgen receptor binding + 0.6476 64.76%
Thyroid receptor binding + 0.5768 57.68%
Glucocorticoid receptor binding + 0.5966 59.66%
Aromatase binding + 0.6063 60.63%
PPAR gamma + 0.5800 58.00%
Honey bee toxicity - 0.7923 79.23%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity - 0.6000 60.00%

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 97.15% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.03% 97.09%
CHEMBL228 P31645 Serotonin transporter 93.89% 95.51%
CHEMBL2581 P07339 Cathepsin D 93.81% 98.95%
CHEMBL238 Q01959 Dopamine transporter 93.33% 95.88%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.33% 96.09%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 91.04% 96.03%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 90.79% 98.99%
CHEMBL1978 P11511 Cytochrome P450 19A1 89.07% 91.76%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.99% 95.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.46% 99.18%
CHEMBL3012 Q13946 Phosphodiesterase 7A 88.01% 99.29%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.02% 89.62%
CHEMBL2916 O14746 Telomerase reverse transcriptase 85.95% 90.00%
CHEMBL3837 P07711 Cathepsin L 85.57% 96.61%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 85.26% 99.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.02% 95.58%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.63% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.47% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.67% 96.21%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.27% 90.24%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.84% 94.78%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 81.60% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.14% 95.56%

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.
Huperzia miyoshiana

Cross-Links

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PubChem 44206464
LOTUS LTS0164626
wikiData Q104958873