PlantaeDB Logo
Login Sign-up

Trichophycin F

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 ba56b8a6-9a96-4487-864e-2e1b7c0c471b
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
IUPAC Name N-[(E,4E,9S,11R)-4-(chloromethylidene)-11-[(2R)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]-7,9-dimethyldodec-6-enyl]-N-methylpropanamide
SMILES (Canonical) CCC(=O)N(C)CCCC(=CCl)CC=C(C)CC(C)CC(C)C1CC(=CC(=O)O1)OC
SMILES (Isomeric) CCC(=O)N(C)CCC/C(=C\Cl)/C/C=C(\C)/C[C@@H](C)C[C@@H](C)[C@H]1CC(=CC(=O)O1)OC
InChI InChI=1S/C25H40ClNO4/c1-7-24(28)27(5)12-8-9-21(17-26)11-10-18(2)13-19(3)14-20(4)23-15-22(30-6)16-25(29)31-23/h10,16-17,19-20,23H,7-9,11-15H2,1-6H3/b18-10+,21-17+/t19-,20-,23-/m1/s1
InChI Key WOUKSKQTNWKNDH-BAAHFYCFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C25H40ClNO4
Molecular Weight 454.00 g/mol
Exact Mass 453.2645865 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.99
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 13

Synonyms

Top
N-[(E,4E,9S,11R)-4-(chloromethylidene)-11-[(2R)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]-7,9-dimethyldodec-6-enyl]-N-methylpropanamide
N-((E,4E,9S,11R)-4-(chloromethylidene)-11-((2R)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl)-7,9-dimethyldodec-6-enyl)-N-methylpropanamide
RefChem:191234
CHEMBL4760315
CHEBI:212733
DTXSID201218270
N-{(4E,6E,9S,11R)-4-(Chloromethylidene)-11-[(2R)-4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-7,9-dimethyldodec-6-en-1-yl}-N-methylpropanamide

2D Structure

Top
2D Structure of Trichophycin F

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9693 96.93%
Caco-2 + 0.5981 59.81%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5910 59.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8535 85.35%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.8618 86.18%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9509 95.09%
P-glycoprotein inhibitior + 0.8677 86.77%
P-glycoprotein substrate + 0.7003 70.03%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 0.8057 80.57%
CYP2D6 substrate - 0.8891 88.91%
CYP3A4 inhibition - 0.7882 78.82%
CYP2C9 inhibition - 0.8587 85.87%
CYP2C19 inhibition - 0.6248 62.48%
CYP2D6 inhibition - 0.8710 87.10%
CYP1A2 inhibition - 0.6227 62.27%
CYP2C8 inhibition - 0.6508 65.08%
CYP inhibitory promiscuity - 0.8702 87.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7695 76.95%
Carcinogenicity (trinary) Non-required 0.5810 58.10%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9665 96.65%
Skin irritation - 0.7716 77.16%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9017 90.17%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.6854 68.54%
skin sensitisation - 0.8337 83.37%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.6819 68.19%
Acute Oral Toxicity (c) III 0.6670 66.70%
Estrogen receptor binding + 0.7132 71.32%
Androgen receptor binding + 0.6413 64.13%
Thyroid receptor binding + 0.5487 54.87%
Glucocorticoid receptor binding + 0.7061 70.61%
Aromatase binding + 0.5786 57.86%
PPAR gamma - 0.5495 54.95%
Honey bee toxicity - 0.7006 70.06%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8435 84.35%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.84% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.82% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.35% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.91% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.85% 90.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.42% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.33% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.95% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.81% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.44% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 86.87% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.67% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.81% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 85.75% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.65% 96.00%
CHEMBL2535 P11166 Glucose transporter 84.25% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.17% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.03% 98.75%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.93% 96.25%
CHEMBL255 P29275 Adenosine A2b receptor 82.67% 98.59%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.33% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.72% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.93% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.93% 96.47%

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 146683653
LOTUS LTS0170761
wikiData Q104202996