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Tuberine, (+)-

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 20976657-5635-4e5d-a3e3-158a2003b4cf
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides
IUPAC Name 2-[(2S,5S)-5-[(1R)-2-[4-(2-benzamidoethyl)phenoxy]-1-hydroxyethyl]-5-methyloxolan-2-yl]propan-2-yl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H35NO6/c1-19(29)33-26(2,3)24-14-16-27(4,34-24)23(30)18-32-22-12-10-20(11-13-22)15-17-28-25(31)21-8-6-5-7-9-21/h5-13,23-24,30H,14-18H2,1-4H3,(H,28,31)/t23-,24+,27+/m1/s1
InChI Key GFABGVSRKCKLKA-DXBVXKBHSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C27H35NO6
Molecular Weight 469.60 g/mol
Exact Mass 469.24643784 g/mol
Topological Polar Surface Area (TPSA) 94.10 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.68
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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Tuberine, (+)-
Q538IIM0H9
UNII-Q538IIM0H9
97400-75-4
Benzamide, N-(2-(4-((2R)-2-((2S,5S)-5-(1-(acetyloxy)-1-methylethyl)tetrahydro-2-methyl-2-furanyl)-2-hydroxyethoxy)phenyl)ethyl)-

2D Structure

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2D Structure of Tuberine, (+)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9627 96.27%
Caco-2 - 0.7416 74.16%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7081 70.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8903 89.03%
OATP1B3 inhibitior + 0.9260 92.60%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9697 96.97%
P-glycoprotein inhibitior + 0.8531 85.31%
P-glycoprotein substrate + 0.7599 75.99%
CYP3A4 substrate + 0.7118 71.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8012 80.12%
CYP3A4 inhibition + 0.6647 66.47%
CYP2C9 inhibition - 0.7550 75.50%
CYP2C19 inhibition - 0.7041 70.41%
CYP2D6 inhibition - 0.6717 67.17%
CYP1A2 inhibition - 0.8680 86.80%
CYP2C8 inhibition + 0.7249 72.49%
CYP inhibitory promiscuity + 0.5828 58.28%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5695 56.95%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9727 97.27%
Skin irritation - 0.7854 78.54%
Skin corrosion - 0.9460 94.60%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8262 82.62%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8819 88.19%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8725 87.25%
Acute Oral Toxicity (c) III 0.6530 65.30%
Estrogen receptor binding + 0.7936 79.36%
Androgen receptor binding + 0.7455 74.55%
Thyroid receptor binding + 0.7202 72.02%
Glucocorticoid receptor binding + 0.7076 70.76%
Aromatase binding + 0.6895 68.95%
PPAR gamma + 0.6471 64.71%
Honey bee toxicity - 0.7924 79.24%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9589 95.89%

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 99.92% 89.76%
CHEMBL2581 P07339 Cathepsin D 97.30% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.11% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.44% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.86% 99.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.32% 94.62%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.21% 85.31%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 92.94% 89.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 92.03% 96.67%
CHEMBL221 P23219 Cyclooxygenase-1 91.38% 90.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 91.26% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.08% 86.33%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 90.20% 87.67%
CHEMBL2039 P27338 Monoamine oxidase B 89.39% 92.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.17% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 89.12% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.03% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.44% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.21% 95.71%
CHEMBL5028 O14672 ADAM10 86.14% 97.50%
CHEMBL2535 P11166 Glucose transporter 86.01% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.10% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.09% 95.89%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.96% 94.97%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.26% 81.11%
CHEMBL3401 O75469 Pregnane X receptor 84.01% 94.73%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.74% 92.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.73% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.29% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.03% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.97% 94.08%
CHEMBL233 P35372 Mu opioid receptor 80.72% 97.93%

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.
Haplophyllum tuberculatum

Cross-Links

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PubChem 9982128
LOTUS LTS0094084
wikiData Q105007451