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(-)-Santiaguine

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 9a7735f5-9e30-48ed-a87b-14a7f77d5612
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
IUPAC Name [2,4-diphenyl-3-[5-[(2R)-piperidin-2-yl]-3,4-dihydro-2H-pyridine-1-carbonyl]cyclobutyl]-[5-[(2R)-piperidin-2-yl]-3,4-dihydro-2H-pyridin-1-yl]methanone
SMILES (Canonical) C1CCNC(C1)C2=CN(CCC2)C(=O)C3C(C(C3C4=CC=CC=C4)C(=O)N5CCCC(=C5)C6CCCCN6)C7=CC=CC=C7
SMILES (Isomeric) C1CCN[C@H](C1)C2=CN(CCC2)C(=O)C3C(C(C3C4=CC=CC=C4)C(=O)N5CCCC(=C5)[C@H]6CCCCN6)C7=CC=CC=C7
InChI InChI=1S/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24-12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/t31-,32-,33?,34?,35?,36?/m1/s1
InChI Key OHNNTQXKHRISJP-AAGWKZJCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H48N4O2
Molecular Weight 592.80 g/mol
Exact Mass 592.37772679 g/mol
Topological Polar Surface Area (TPSA) 64.70 Ų
XlogP 3.70
Atomic LogP (AlogP) 6.10
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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Santiaguine
528-31-4
C10170
AC1L9D62
CHEBI:114
DTXSID90967259
[2,4-diphenyl-3-[5-[(2R)-piperidin-2-yl]-3,4-dihydro-2H-pyridine-1-carbonyl]cyclobutyl]-[5-[(2R)-piperidin-2-yl]-3,4-dihydro-2H-pyridin-1-yl]methanone
Q27105242
(2,4-Diphenylcyclobutane-1,3-diyl)bis{[5-(piperidin-2-yl)-3,4-dihydropyridin-1(2H)-yl]methanone}
[2,4-diphenyl-3-[5-[(2R)-2-piperidyl]-3,4-dihydro-2H-pyridine-1-carbonyl]cyclobutyl]-[5-[(2R)-2-piperidyl]-3,4-dihydro-2H-pyridin-1-yl]methanone

2D Structure

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2D Structure of (-)-Santiaguine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9309 93.09%
Caco-2 - 0.8061 80.61%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8547 85.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9347 93.47%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9647 96.47%
P-glycoprotein inhibitior + 0.8848 88.48%
P-glycoprotein substrate - 0.7435 74.35%
CYP3A4 substrate - 0.5217 52.17%
CYP2C9 substrate - 0.6267 62.67%
CYP2D6 substrate + 0.3674 36.74%
CYP3A4 inhibition + 0.5994 59.94%
CYP2C9 inhibition - 0.7360 73.60%
CYP2C19 inhibition - 0.5202 52.02%
CYP2D6 inhibition - 0.8555 85.55%
CYP1A2 inhibition - 0.7771 77.71%
CYP2C8 inhibition - 0.6373 63.73%
CYP inhibitory promiscuity - 0.7303 73.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5954 59.54%
Eye corrosion - 0.9805 98.05%
Eye irritation - 0.9360 93.60%
Skin irritation - 0.7629 76.29%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6983 69.83%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6232 62.32%
skin sensitisation - 0.8864 88.64%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6622 66.22%
Acute Oral Toxicity (c) III 0.5999 59.99%
Estrogen receptor binding + 0.6709 67.09%
Androgen receptor binding + 0.7391 73.91%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6026 60.26%
Aromatase binding - 0.4936 49.36%
PPAR gamma + 0.6231 62.31%
Honey bee toxicity - 0.9436 94.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8720 87.20%

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 93.37% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.59% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.41% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.20% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.88% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.82% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.27% 93.03%
CHEMBL5028 O14672 ADAM10 82.86% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.12% 93.00%
CHEMBL2535 P11166 Glucose transporter 81.70% 98.75%

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 442656
LOTUS LTS0167338
wikiData Q104250376