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Agnestadride B

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 3f2a628d-4fa9-4d4a-8798-b35ba8fe09f0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name 6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H18O5/c1-3-5-7-11-10-8-9-13-14(18(21)23-17(13)20)12(6-4-2)15(10)22-16(11)19/h5,7H,3-4,6,8-9H2,1-2H3
InChI Key LZVAVELRNPTDSM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H18O5
Molecular Weight 314.30 g/mol
Exact Mass 314.11542367 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.03
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Agnestadride B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9910 99.10%
Caco-2 + 0.8246 82.46%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6530 65.30%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8553 85.53%
OATP1B3 inhibitior + 0.9564 95.64%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7818 78.18%
P-glycoprotein inhibitior - 0.6803 68.03%
P-glycoprotein substrate - 0.8308 83.08%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8627 86.27%
CYP3A4 inhibition - 0.7615 76.15%
CYP2C9 inhibition - 0.7587 75.87%
CYP2C19 inhibition - 0.7926 79.26%
CYP2D6 inhibition - 0.8931 89.31%
CYP1A2 inhibition + 0.5138 51.38%
CYP2C8 inhibition - 0.7218 72.18%
CYP inhibitory promiscuity - 0.7815 78.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9043 90.43%
Carcinogenicity (trinary) Non-required 0.5019 50.19%
Eye corrosion - 0.9141 91.41%
Eye irritation + 0.5268 52.68%
Skin irritation - 0.5992 59.92%
Skin corrosion - 0.8848 88.48%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5482 54.82%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.7051 70.51%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5749 57.49%
Acute Oral Toxicity (c) III 0.4963 49.63%
Estrogen receptor binding + 0.6525 65.25%
Androgen receptor binding - 0.5462 54.62%
Thyroid receptor binding - 0.7327 73.27%
Glucocorticoid receptor binding + 0.6038 60.38%
Aromatase binding - 0.7330 73.30%
PPAR gamma + 0.7410 74.10%
Honey bee toxicity - 0.9082 90.82%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9792 97.92%

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
CHEMBL230 P35354 Cyclooxygenase-2 95.91% 89.63%
CHEMBL2581 P07339 Cathepsin D 92.31% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.67% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.71% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.21% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.03% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.05% 99.23%

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 139585356
LOTUS LTS0233758
wikiData Q77420803