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Trigilletimine

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 46cadb07-517b-4ced-b9ad-970cf20c8e63
Taxonomy Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins > Dibenzo-p-dioxins
IUPAC Name (8S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,21,23,25,27,32,35-tetradecaene
SMILES (Canonical) CN1CCC2=CC3=C4C=C2C1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7=NC=CC8=CC(=C(O3)C(=C78)O4)OC)C=C6
SMILES (Isomeric) CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7=NC=CC8=CC(=C(O3)C(=C78)O4)OC)C=C6
InChI InChI=1S/C35H30N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-10,12,16-19,27H,11,13-15H2,1-3H3/t27-/m0/s1
InChI Key KGKLFRAJRDJKCD-MHZLTWQESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H30N2O5
Molecular Weight 558.60 g/mol
Exact Mass 558.21547206 g/mol
Topological Polar Surface Area (TPSA) 62.30 Ų
XlogP 6.60
Atomic LogP (AlogP) 7.62
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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Alkaloid TGS 1
DTXSID00966394
6,12'-Dimethoxy-2'-methyl-1,2,3,4-tetradehydro-6',7-epoxyoxyacanthan

2D Structure

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2D Structure of Trigilletimine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9402 94.02%
Caco-2 + 0.5387 53.87%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4222 42.22%
OATP2B1 inhibitior - 0.8525 85.25%
OATP1B1 inhibitior + 0.9164 91.64%
OATP1B3 inhibitior + 0.9445 94.45%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9693 96.93%
P-glycoprotein substrate + 0.7015 70.15%
CYP3A4 substrate + 0.6844 68.44%
CYP2C9 substrate - 0.6044 60.44%
CYP2D6 substrate + 0.6616 66.16%
CYP3A4 inhibition - 0.8881 88.81%
CYP2C9 inhibition - 0.9416 94.16%
CYP2C19 inhibition - 0.9262 92.62%
CYP2D6 inhibition - 0.8557 85.57%
CYP1A2 inhibition - 0.6772 67.72%
CYP2C8 inhibition + 0.6545 65.45%
CYP inhibitory promiscuity - 0.8555 85.55%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6431 64.31%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9583 95.83%
Skin irritation - 0.7836 78.36%
Skin corrosion - 0.9520 95.20%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9684 96.84%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.7824 78.24%
skin sensitisation - 0.8905 89.05%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6514 65.14%
Acute Oral Toxicity (c) III 0.7747 77.47%
Estrogen receptor binding + 0.8346 83.46%
Androgen receptor binding + 0.7053 70.53%
Thyroid receptor binding + 0.7810 78.10%
Glucocorticoid receptor binding + 0.9141 91.41%
Aromatase binding + 0.5911 59.11%
PPAR gamma + 0.7607 76.07%
Honey bee toxicity - 0.7432 74.32%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.7325 73.25%

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 99.36% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.61% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.50% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.36% 94.00%
CHEMBL5747 Q92793 CREB-binding protein 92.94% 95.12%
CHEMBL2056 P21728 Dopamine D1 receptor 92.23% 91.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.79% 95.78%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 89.34% 90.95%
CHEMBL2535 P11166 Glucose transporter 89.16% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 88.73% 91.49%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.67% 82.38%
CHEMBL2581 P07339 Cathepsin D 88.33% 98.95%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.32% 97.53%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.15% 90.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.68% 100.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.87% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.50% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.66% 94.45%
CHEMBL4208 P20618 Proteasome component C5 85.21% 90.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.90% 96.39%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.67% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.28% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.15% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.48% 93.10%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.20% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.73% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 82.60% 92.98%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.43% 89.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.96% 93.99%

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.
Triclisia dictyophylla
Triclisia gilletii

Cross-Links

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PubChem 179594
LOTUS LTS0033670
wikiData Q82948791