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Terrestrin G

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 261675b6-10dd-47fc-869d-0f4b7ecaf9ef
Taxonomy Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans
IUPAC Name [7,8-dihydroxy-3-(4-hydroxyphenyl)-1,2-bis[(2-phenylacetyl)oxy]dibenzofuran-4-yl] 4-hydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H28O11/c42-27-15-11-25(12-16-27)35-37(50-33(46)19-23-7-3-1-4-8-23)40(51-34(47)20-24-9-5-2-6-10-24)36-29-21-30(44)31(45)22-32(29)49-39(36)38(35)52-41(48)26-13-17-28(43)18-14-26/h1-18,21-22,42-45H,19-20H2
InChI Key XCEZKLQQNIQRPB-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C41H28O11
Molecular Weight 696.70 g/mol
Exact Mass 696.16316171 g/mol
Topological Polar Surface Area (TPSA) 173.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 7.59
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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(7,8-dihydroxy-3-(4-hydroxyphenyl)-1,2-bis((2-phenylacetyl)oxy)dibenzofuran-4-yl) 4-hydroxybenzoate
[7,8-dihydroxy-3-(4-hydroxyphenyl)-1,2-bis[(2-phenylacetyl)oxy]dibenzofuran-4-yl] 4-hydroxybenzoate
11,12-Dihydroxy-5-(4-hydroxyphenyl)-3,4-bis((2-phenylacetyl)oxy)-8-oxatricyclo(7.4.0.0,)trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 4-hydroxybenzoic acid
11,12-Dihydroxy-5-(4-hydroxyphenyl)-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0,]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 4-hydroxybenzoic acid
RefChem:188096
858134-29-9
CHEBI:201952
[7,8-dihydroxy-3-(4-hydroxyphenyl)-1,2-bis[(2-phenylacetyl)oxy]dibenzouran-4-yl] 4-hydroxybenzoate

2D Structure

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2D Structure of Terrestrin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9507 95.07%
Caco-2 - 0.9012 90.12%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7601 76.01%
OATP2B1 inhibitior - 0.5666 56.66%
OATP1B1 inhibitior + 0.8858 88.58%
OATP1B3 inhibitior + 0.8811 88.11%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9452 94.52%
P-glycoprotein inhibitior + 0.8287 82.87%
P-glycoprotein substrate - 0.6461 64.61%
CYP3A4 substrate + 0.6030 60.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8155 81.55%
CYP3A4 inhibition - 0.8808 88.08%
CYP2C9 inhibition + 0.6383 63.83%
CYP2C19 inhibition - 0.6447 64.47%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.7129 71.29%
CYP2C8 inhibition + 0.9384 93.84%
CYP inhibitory promiscuity - 0.6827 68.27%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9443 94.43%
Carcinogenicity (trinary) Non-required 0.4687 46.87%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.7968 79.68%
Skin irritation - 0.7277 72.77%
Skin corrosion - 0.9578 95.78%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7279 72.79%
Micronuclear + 0.8518 85.18%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8522 85.22%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8815 88.15%
Acute Oral Toxicity (c) III 0.4145 41.45%
Estrogen receptor binding + 0.8552 85.52%
Androgen receptor binding + 0.8994 89.94%
Thyroid receptor binding + 0.5574 55.74%
Glucocorticoid receptor binding + 0.6001 60.01%
Aromatase binding - 0.6140 61.40%
PPAR gamma + 0.7060 70.60%
Honey bee toxicity - 0.6822 68.22%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9825 98.25%

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
CHEMBL2581 P07339 Cathepsin D 97.63% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.70% 91.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.67% 91.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.89% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.67% 99.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.17% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.96% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.34% 86.33%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 89.95% 92.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.53% 95.50%
CHEMBL242 Q92731 Estrogen receptor beta 88.10% 98.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.83% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.45% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 87.43% 94.73%
CHEMBL2535 P11166 Glucose transporter 85.07% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.14% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.14% 97.21%
CHEMBL3891 P07384 Calpain 1 81.93% 93.04%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.91% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.56% 99.15%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.34% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 101743856
LOTUS LTS0181069
wikiData Q77368288