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Virgiboidine

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 dd036ab0-aff4-4508-9df8-96721fbe726b
Taxonomy Organoheterocyclic compounds > Quinolizidines > Quinolizidinones
IUPAC Name (1S,2R,9R)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-one
SMILES (Canonical) C=CCCN1CC2CC(C1)C(=O)N3C2CCCC3
SMILES (Isomeric) C=CCCN1C[C@@H]2C[C@H](C1)C(=O)N3[C@@H]2CCCC3
InChI InChI=1S/C15H24N2O/c1-2-3-7-16-10-12-9-13(11-16)15(18)17-8-5-4-6-14(12)17/h2,12-14H,1,3-11H2/t12-,13+,14+/m0/s1
InChI Key OVDXBBGESPZTTF-BFHYXJOUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H24N2O
Molecular Weight 248.36 g/mol
Exact Mass 248.188863393 g/mol
Topological Polar Surface Area (TPSA) 23.60 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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1,5-Methano-6H-pyrido(1,2-a)(1,5)diazocin-6-one, 3-(3-butenyl)decahydro-

2D Structure

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2D Structure of Virgiboidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9771 97.71%
Caco-2 + 0.7698 76.98%
Blood Brain Barrier + 0.9862 98.62%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Mitochondria 0.6318 63.18%
OATP2B1 inhibitior - 0.8526 85.26%
OATP1B1 inhibitior + 0.9427 94.27%
OATP1B3 inhibitior + 0.9469 94.69%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior + 0.8500 85.00%
BSEP inhibitior - 0.5194 51.94%
P-glycoprotein inhibitior - 0.9295 92.95%
P-glycoprotein substrate - 0.6477 64.77%
CYP3A4 substrate + 0.5445 54.45%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate + 0.3949 39.49%
CYP3A4 inhibition - 0.8559 85.59%
CYP2C9 inhibition - 0.8831 88.31%
CYP2C19 inhibition - 0.7453 74.53%
CYP2D6 inhibition - 0.8824 88.24%
CYP1A2 inhibition - 0.8986 89.86%
CYP2C8 inhibition - 0.9847 98.47%
CYP inhibitory promiscuity - 0.5959 59.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5924 59.24%
Eye corrosion - 0.9633 96.33%
Eye irritation - 0.5621 56.21%
Skin irritation - 0.6711 67.11%
Skin corrosion - 0.9041 90.41%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5195 51.95%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5195 51.95%
skin sensitisation - 0.8588 85.88%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) II 0.5272 52.72%
Estrogen receptor binding - 0.7644 76.44%
Androgen receptor binding - 0.6656 66.56%
Thyroid receptor binding - 0.7575 75.75%
Glucocorticoid receptor binding - 0.5696 56.96%
Aromatase binding - 0.8308 83.08%
PPAR gamma - 0.6961 69.61%
Honey bee toxicity - 0.8628 86.28%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.5695 56.95%

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
CHEMBL240 Q12809 HERG 98.01% 89.76%
CHEMBL2581 P07339 Cathepsin D 95.38% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.25% 93.40%
CHEMBL1902 P62942 FK506-binding protein 1A 93.01% 97.05%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.56% 83.57%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.15% 97.25%
CHEMBL1978 P11511 Cytochrome P450 19A1 91.57% 91.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.58% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.17% 93.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 88.91% 94.78%
CHEMBL228 P31645 Serotonin transporter 88.80% 95.51%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.62% 96.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.07% 94.66%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 87.83% 92.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.36% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.61% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.60% 82.69%
CHEMBL238 Q01959 Dopamine transporter 86.33% 95.88%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.09% 92.12%
CHEMBL226 P30542 Adenosine A1 receptor 85.08% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.83% 90.08%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.17% 99.18%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.99% 95.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.37% 90.24%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.23% 98.33%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 82.89% 83.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.65% 94.45%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.20% 86.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.17% 92.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.91% 96.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.84% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.49% 97.09%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.94% 96.25%
CHEMBL1871 P10275 Androgen Receptor 80.52% 96.43%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.46% 93.04%
CHEMBL3524 P56524 Histone deacetylase 4 80.14% 92.97%

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.
Virgilia divaricata

Cross-Links

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PubChem 71604449
LOTUS LTS0128158
wikiData Q104254145