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Tilitriandrine

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 8c88a028-c51c-4c2a-91f8-6f7ab7cb3c0c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name 9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)C5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6)OC)O3)O)O)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)C5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6)OC)O3)O)O)OC
InChI InChI=1S/C36H38N2O6/c1-38-12-10-23-18-33(43-4)35(40)36-34(23)28(38)16-21-6-8-30(41-2)26(14-21)25-13-20(5-7-29(25)39)15-27-24-19-32(44-36)31(42-3)17-22(24)9-11-37-27/h5-8,13-14,17-19,27-28,37,39-40H,9-12,15-16H2,1-4H3
InChI Key IXKWJOUSNXVCKD-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H38N2O6
Molecular Weight 594.70 g/mol
Exact Mass 594.27298694 g/mol
Topological Polar Surface Area (TPSA) 92.70 Ų
XlogP 5.60
Atomic LogP (AlogP) 6.10
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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Tilitriandrine
120139-68-6
9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol

2D Structure

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2D Structure of Tilitriandrine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7908 79.08%
Caco-2 - 0.5902 59.02%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.6772 67.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8990 89.90%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9855 98.55%
P-glycoprotein inhibitior + 0.9145 91.45%
P-glycoprotein substrate + 0.7322 73.22%
CYP3A4 substrate + 0.6994 69.94%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate + 0.7102 71.02%
CYP3A4 inhibition - 0.9272 92.72%
CYP2C9 inhibition - 0.9394 93.94%
CYP2C19 inhibition - 0.9392 93.92%
CYP2D6 inhibition - 0.9464 94.64%
CYP1A2 inhibition - 0.9322 93.22%
CYP2C8 inhibition + 0.6606 66.06%
CYP inhibitory promiscuity - 0.9852 98.52%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6597 65.97%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9488 94.88%
Skin irritation - 0.7660 76.60%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8664 86.64%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8791 87.91%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.9128 91.28%
Acute Oral Toxicity (c) III 0.5946 59.46%
Estrogen receptor binding + 0.8119 81.19%
Androgen receptor binding + 0.7399 73.99%
Thyroid receptor binding + 0.6463 64.63%
Glucocorticoid receptor binding + 0.8090 80.90%
Aromatase binding + 0.6037 60.37%
PPAR gamma + 0.6365 63.65%
Honey bee toxicity - 0.7830 78.30%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.6661 66.61%

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 99.47% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 96.51% 91.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.13% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 94.92% 95.62%
CHEMBL2581 P07339 Cathepsin D 94.77% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.59% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 92.96% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.18% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.00% 91.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.42% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.28% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.23% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.12% 95.78%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.87% 92.94%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.49% 89.62%
CHEMBL2535 P11166 Glucose transporter 88.11% 98.75%
CHEMBL4208 P20618 Proteasome component C5 87.34% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.24% 89.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 87.05% 90.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.61% 94.45%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.26% 91.79%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 85.90% 95.53%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.73% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.29% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.28% 89.50%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.10% 95.34%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.29% 97.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.07% 86.33%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.75% 80.78%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.30% 82.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.08% 99.15%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 80.24% 96.86%

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.
Tiliacora triandra

Cross-Links

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PubChem 149348
LOTUS LTS0085013
wikiData Q105122235