PlantaeDB Logo
Login Sign-up

Trichocyalide 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

Top
Internal ID d395c515-8722-4c85-bb9e-764581205b32
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name 3-(1-hydroxyhex-4-enyl)-4-methyl-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H16O3/c1-3-4-5-6-10(12)9-7-14-11(13)8(9)2/h3-4,10,12H,5-7H2,1-2H3
InChI Key WGPOFWGOLKSEIR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C11H16O3
Molecular Weight 196.24 g/mol
Exact Mass 196.109944368 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.58
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Trichocyalide B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 + 0.7341 73.41%
Blood Brain Barrier + 0.5284 52.84%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8157 81.57%
OATP2B1 inhibitior - 0.8502 85.02%
OATP1B1 inhibitior + 0.8900 89.00%
OATP1B3 inhibitior + 0.9652 96.52%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5320 53.20%
BSEP inhibitior - 0.7709 77.09%
P-glycoprotein inhibitior - 0.9658 96.58%
P-glycoprotein substrate - 0.9409 94.09%
CYP3A4 substrate - 0.5498 54.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8670 86.70%
CYP3A4 inhibition - 0.8279 82.79%
CYP2C9 inhibition - 0.9321 93.21%
CYP2C19 inhibition - 0.8690 86.90%
CYP2D6 inhibition - 0.9321 93.21%
CYP1A2 inhibition - 0.7810 78.10%
CYP2C8 inhibition - 0.9793 97.93%
CYP inhibitory promiscuity - 0.9253 92.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9528 95.28%
Carcinogenicity (trinary) Non-required 0.6970 69.70%
Eye corrosion - 0.9525 95.25%
Eye irritation - 0.7336 73.36%
Skin irritation - 0.5643 56.43%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4512 45.12%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5678 56.78%
skin sensitisation - 0.8095 80.95%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity - 0.6222 62.22%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6469 64.69%
Acute Oral Toxicity (c) III 0.5787 57.87%
Estrogen receptor binding - 0.8541 85.41%
Androgen receptor binding - 0.6989 69.89%
Thyroid receptor binding - 0.6685 66.85%
Glucocorticoid receptor binding - 0.6330 63.30%
Aromatase binding - 0.7970 79.70%
PPAR gamma - 0.6237 62.37%
Honey bee toxicity - 0.9550 95.50%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8858 88.58%

Targets

Top

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 94.25% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.92% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 91.39% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.79% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.18% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.98% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.83% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.02% 96.47%
CHEMBL2039 P27338 Monoamine oxidase B 80.99% 92.51%
CHEMBL1907 P15144 Aminopeptidase N 80.64% 93.31%

Plants that contains it

Top
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

Top
PubChem 78093701
LOTUS LTS0227270
wikiData Q104923549