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Tiliarine

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 029c8a2c-98e4-434c-84b8-7ca33277967c
Taxonomy Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins > Dibenzo-p-dioxins
IUPAC Name 12,26-dimethoxy-7,21-dimethyl-28,30-dioxa-7,21-diazaoctacyclo[18.9.3.14,29.19,13.114,18.03,8.024,32.027,31]pentatriaconta-1(29),2,4(33),9(35),10,12,14,16,18(34),24,26,31-dodecaen-15-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H34N2O5/c1-36-11-10-21-17-31(40-4)34-35-32(21)26(36)14-19-5-7-27(38)24(13-19)25-15-22(6-8-28(25)39-3)33-23-18-30(42-35)29(41-34)16-20(23)9-12-37(33)2/h5-8,13,15-18,26,33,38H,9-12,14H2,1-4H3
InChI Key JVUQQUHRIUNPJR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H34N2O5
Molecular Weight 562.70 g/mol
Exact Mass 562.24677219 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.64
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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2H,16H-22,26-Epoxy-1,24-etheno-6,10:11,15-dimethenopyrido(2',3':17,18)oxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-9,21-dimethoxy-17-methyl-, (4aS-(4aR*,16aR*))-
7221-73-0

2D Structure

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2D Structure of Tiliarine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8714 87.14%
Caco-2 + 0.6207 62.07%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4491 44.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9148 91.48%
OATP1B3 inhibitior + 0.9502 95.02%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9904 99.04%
P-glycoprotein inhibitior + 0.9612 96.12%
P-glycoprotein substrate + 0.5795 57.95%
CYP3A4 substrate + 0.6970 69.70%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.9342 93.42%
CYP2C9 inhibition - 0.9575 95.75%
CYP2C19 inhibition - 0.9382 93.82%
CYP2D6 inhibition - 0.9048 90.48%
CYP1A2 inhibition - 0.8931 89.31%
CYP2C8 inhibition + 0.5763 57.63%
CYP inhibitory promiscuity - 0.9726 97.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6538 65.38%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9471 94.71%
Skin irritation - 0.7793 77.93%
Skin corrosion - 0.9528 95.28%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8498 84.98%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8868 88.68%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7617 76.17%
Acute Oral Toxicity (c) III 0.7725 77.25%
Estrogen receptor binding + 0.8202 82.02%
Androgen receptor binding + 0.7589 75.89%
Thyroid receptor binding + 0.6479 64.79%
Glucocorticoid receptor binding + 0.8304 83.04%
Aromatase binding + 0.6428 64.28%
PPAR gamma + 0.6065 60.65%
Honey bee toxicity - 0.8000 80.00%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.7068 70.68%

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 99.50% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.46% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 95.29% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.55% 95.56%
CHEMBL2056 P21728 Dopamine D1 receptor 94.48% 91.00%
CHEMBL2581 P07339 Cathepsin D 94.27% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 93.34% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.55% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.55% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.17% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.78% 89.62%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.19% 95.78%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 88.17% 90.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.66% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.31% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.29% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.28% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.14% 89.00%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 86.75% 96.86%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 85.17% 91.79%
CHEMBL3438 Q05513 Protein kinase C zeta 85.00% 88.48%
CHEMBL2535 P11166 Glucose transporter 84.16% 98.75%
CHEMBL4208 P20618 Proteasome component C5 83.49% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.45% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.78% 91.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.46% 82.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.87% 99.15%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.68% 97.31%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.45% 90.24%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.38% 80.78%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 80.23% 82.67%

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 acuminata

Cross-Links

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PubChem 138756701
LOTUS LTS0033800
wikiData Q105135966