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Tabernaemontavine

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 f47e852e-8b54-476b-bf53-41ab1cc042d0
Taxonomy Alkaloids and derivatives > Vobasan alkaloids
IUPAC Name methyl (1S,12S,14S,15E,18S)-15-ethylidene-12-[(1S,9S,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-trien-4-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
SMILES (Canonical) CCC12CCC3C4(C1N(CC4)CC5C2O5)C6=C(N3C)C=CC(=C6)C7CC8C(=CC)CN(C(C8(CO)C(=O)OC)CC9=C7NC1=CC=CC=C91)C
SMILES (Isomeric) CC[C@]12CC[C@H]3[C@@]4([C@H]1N(CC4)C[C@@H]5[C@H]2O5)C6=C(N3C)C=CC(=C6)[C@@H]7C[C@H]8/C(=C\C)/CN([C@H]([C@@]8(CO)C(=O)OC)CC9=C7NC1=CC=CC=C91)C
InChI InChI=1S/C42H52N4O4/c1-6-24-21-44(3)35-20-28-26-10-8-9-11-31(26)43-36(28)27(19-29(24)42(35,23-47)39(48)49-5)25-12-13-32-30(18-25)41-16-17-46-22-33-37(50-33)40(7-2,38(41)46)15-14-34(41)45(32)4/h6,8-13,18,27,29,33-35,37-38,43,47H,7,14-17,19-23H2,1-5H3/b24-6-/t27-,29-,33+,34-,35-,37+,38-,40+,41-,42-/m0/s1
InChI Key UNQLQTLKYCZBBC-MGPHTZCVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H52N4O4
Molecular Weight 676.90 g/mol
Exact Mass 676.39885615 g/mol
Topological Polar Surface Area (TPSA) 84.60 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.38
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Tabernaemontavine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9097 90.97%
Caco-2 - 0.7815 78.15%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4998 49.98%
OATP2B1 inhibitior - 0.7252 72.52%
OATP1B1 inhibitior + 0.8159 81.59%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8469 84.69%
P-glycoprotein substrate + 0.8127 81.27%
CYP3A4 substrate + 0.7496 74.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7273 72.73%
CYP3A4 inhibition - 0.7826 78.26%
CYP2C9 inhibition - 0.7337 73.37%
CYP2C19 inhibition - 0.7671 76.71%
CYP2D6 inhibition - 0.8464 84.64%
CYP1A2 inhibition - 0.7492 74.92%
CYP2C8 inhibition + 0.7303 73.03%
CYP inhibitory promiscuity - 0.6109 61.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5898 58.98%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9338 93.38%
Skin irritation - 0.7781 77.81%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8408 84.08%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8468 84.68%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8420 84.20%
Acute Oral Toxicity (c) III 0.5884 58.84%
Estrogen receptor binding + 0.8734 87.34%
Androgen receptor binding + 0.7693 76.93%
Thyroid receptor binding + 0.6169 61.69%
Glucocorticoid receptor binding + 0.8057 80.57%
Aromatase binding + 0.5686 56.86%
PPAR gamma + 0.7266 72.66%
Honey bee toxicity - 0.7133 71.33%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9673 96.73%

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 99.65% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.78% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 98.69% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.27% 91.11%
CHEMBL233 P35372 Mu opioid receptor 97.60% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.49% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.52% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.24% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.91% 89.00%
CHEMBL5028 O14672 ADAM10 91.25% 97.50%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 90.71% 90.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.59% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.80% 97.25%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.03% 93.99%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.83% 95.83%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.89% 96.00%
CHEMBL2535 P11166 Glucose transporter 83.77% 98.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.49% 97.50%
CHEMBL4208 P20618 Proteasome component C5 82.09% 90.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.59% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.53% 86.33%
CHEMBL238 Q01959 Dopamine transporter 81.43% 95.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.19% 100.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.26% 96.39%

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.
Tabernaemontana bovina

Cross-Links

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PubChem 102276358
LOTUS LTS0249265
wikiData Q104667049