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Tricladolide 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 3a058273-dadd-41b0-9478-8336ade2a51f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name 3-[(1E,6E)-8-hydroxyocta-1,6-dienyl]-4-methylfuran-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H16O4/c1-10-11(13(16)17-12(10)15)8-6-4-2-3-5-7-9-14/h5-8,14H,2-4,9H2,1H3/b7-5+,8-6+
InChI Key YYVDIYHSDASGBV-KQQUZDAGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C13H16O4
Molecular Weight 236.26 g/mol
Exact Mass 236.10485899 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.66
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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CHEMBL3581627

2D Structure

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2D Structure of Tricladolide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9332 93.32%
Caco-2 + 0.8010 80.10%
Blood Brain Barrier + 0.6428 64.28%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8005 80.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7902 79.02%
OATP1B3 inhibitior + 0.9616 96.16%
MATE1 inhibitior - 0.8212 82.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8495 84.95%
P-glycoprotein inhibitior - 0.9249 92.49%
P-glycoprotein substrate - 0.9369 93.69%
CYP3A4 substrate - 0.5107 51.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8647 86.47%
CYP3A4 inhibition - 0.9239 92.39%
CYP2C9 inhibition - 0.7840 78.40%
CYP2C19 inhibition - 0.8364 83.64%
CYP2D6 inhibition - 0.9006 90.06%
CYP1A2 inhibition - 0.6668 66.68%
CYP2C8 inhibition - 0.9238 92.38%
CYP inhibitory promiscuity - 0.9109 91.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8871 88.71%
Carcinogenicity (trinary) Non-required 0.6698 66.98%
Eye corrosion - 0.8496 84.96%
Eye irritation - 0.6175 61.75%
Skin irritation - 0.5481 54.81%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7120 71.20%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8677 86.77%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity + 0.5050 50.50%
Acute Oral Toxicity (c) III 0.7093 70.93%
Estrogen receptor binding - 0.6618 66.18%
Androgen receptor binding - 0.7580 75.80%
Thyroid receptor binding - 0.5680 56.80%
Glucocorticoid receptor binding - 0.5625 56.25%
Aromatase binding - 0.6601 66.01%
PPAR gamma + 0.6234 62.34%
Honey bee toxicity - 0.9702 97.02%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9414 94.14%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.94% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.68% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.58% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.32% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.15% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.24% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.28% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.01% 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 11673117
LOTUS LTS0183754
wikiData Q105368935