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Puqienine 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 07735a2e-8e22-456e-ba7d-3d2ef249c054
Taxonomy Organoheterocyclic compounds > Piperidines
IUPAC Name (3S,4aS,5R,6aR,6bS,9R,11aS,11bR)-9-[(1R)-1-[(2R,3R,5R)-3-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,11,11a-tetradecahydrobenzo[a]fluorene-3,5-diol
SMILES (Canonical) CC1CC(C(N(C1)C)C(C)C2CCC3C4CC(C5CC(CCC5(C4CC3=C2C)C)O)O)O
SMILES (Isomeric) C[C@@H]1C[C@H]([C@H](N(C1)C)[C@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]([C@H]5C[C@H](CC[C@@]5([C@H]4CC3=C2C)C)O)O)O
InChI InChI=1S/C28H47NO3/c1-15-10-26(32)27(29(5)14-15)17(3)19-6-7-20-21(16(19)2)12-23-22(20)13-25(31)24-11-18(30)8-9-28(23,24)4/h15,17-20,22-27,30-32H,6-14H2,1-5H3/t15-,17-,18+,19+,20-,22+,23+,24-,25-,26-,27-,28-/m1/s1
InChI Key GRTDQRFJWHCECY-SAYBQXENSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H47NO3
Molecular Weight 445.70 g/mol
Exact Mass 445.35559436 g/mol
Topological Polar Surface Area (TPSA) 63.90 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.23
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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CHEMBL500390

2D Structure

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2D Structure of Puqienine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9603 96.03%
Caco-2 - 0.6049 60.49%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.5136 51.36%
OATP2B1 inhibitior - 0.7171 71.71%
OATP1B1 inhibitior + 0.8763 87.63%
OATP1B3 inhibitior + 0.9560 95.60%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.5846 58.46%
P-glycoprotein inhibitior - 0.6698 66.98%
P-glycoprotein substrate + 0.7016 70.16%
CYP3A4 substrate + 0.6986 69.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5807 58.07%
CYP3A4 inhibition - 0.8923 89.23%
CYP2C9 inhibition - 0.8651 86.51%
CYP2C19 inhibition - 0.8897 88.97%
CYP2D6 inhibition - 0.6099 60.99%
CYP1A2 inhibition - 0.8346 83.46%
CYP2C8 inhibition - 0.7661 76.61%
CYP inhibitory promiscuity - 0.9384 93.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5524 55.24%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9383 93.83%
Skin irritation - 0.7150 71.50%
Skin corrosion - 0.8960 89.60%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4529 45.29%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.5061 50.61%
skin sensitisation - 0.8288 82.88%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7615 76.15%
Acute Oral Toxicity (c) III 0.4681 46.81%
Estrogen receptor binding + 0.6951 69.51%
Androgen receptor binding + 0.7718 77.18%
Thyroid receptor binding + 0.5317 53.17%
Glucocorticoid receptor binding + 0.6756 67.56%
Aromatase binding + 0.5916 59.16%
PPAR gamma - 0.4919 49.19%
Honey bee toxicity - 0.7720 77.20%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.6557 65.57%

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 96.71% 97.25%
CHEMBL238 Q01959 Dopamine transporter 94.49% 95.88%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.05% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.20% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.49% 90.17%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 91.66% 98.46%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.92% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 90.80% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.03% 89.05%
CHEMBL2581 P07339 Cathepsin D 88.80% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.79% 95.89%
CHEMBL4073 P09237 Matrix metalloproteinase 7 86.90% 97.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.75% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.52% 94.66%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.20% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.60% 93.40%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.41% 93.56%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.90% 86.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.07% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.95% 94.45%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.10% 94.78%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.94% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.41% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.30% 95.56%
CHEMBL4072 P07858 Cathepsin B 81.76% 93.67%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.68% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.54% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.46% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.02% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.81% 97.09%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.40% 96.03%

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.
Fritillaria monantha

Cross-Links

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PubChem 11351298
LOTUS LTS0246390
wikiData Q105016441