PlantaeDB Logo
Login Sign-up

Unii-R55SU7FW27

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 fd9ca8ef-6735-4e29-8519-5f4fd3ffb97f
Taxonomy Alkaloids and derivatives > Cytochalasans > Aspochalasins
IUPAC Name (1S,3E,9E,11S,14S,15R,16S)-5-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
SMILES (Canonical) CC1C2C(NC(=O)C23C(C=C(CCCC(C=CC3=O)O)C)C=C1C)CC(C)C
SMILES (Isomeric) C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CCCC(/C=C/C3=O)O)\C)C=C1C)CC(C)C
InChI InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28)/b10-9+,15-12+/t17-,18+,19?,20+,22+,24-/m1/s1
InChI Key PBMWGTZJDVBFGK-YJEZAUDRSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H35NO3
Molecular Weight 385.50 g/mol
Exact Mass 385.26169398 g/mol
Topological Polar Surface Area (TPSA) 66.40 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.96
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
UNII-R55SU7FW27
R55SU7FW27
TMC 169
J1.138.912K
(3S,13E,19E)-14-Methyl-3-isobutyl-18-hydroxy-10-nor(11)cytochalasa-6,13,19-triene-1,21-dione
1H-Cycloundec(d)isoindole-1,15(2H)-dione, 3,3a,4,6a,9,10,11,12-octahydro-12-hydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-, (3S,3aR,4S,6aS,7E,13E,15aS)-
242147-94-0
CHEMBL472639
ACon0_000449
(1S,3E,9E,11S,14S,15R,16S)-5-Hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione

2D Structure

Top
2D Structure of Unii-R55SU7FW27

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 + 0.6238 62.38%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6829 68.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8629 86.29%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5128 51.28%
P-glycoprotein inhibitior - 0.5842 58.42%
P-glycoprotein substrate + 0.6084 60.84%
CYP3A4 substrate + 0.6320 63.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.8342 83.42%
CYP2C9 inhibition - 0.7192 71.92%
CYP2C19 inhibition - 0.7679 76.79%
CYP2D6 inhibition - 0.9272 92.72%
CYP1A2 inhibition - 0.7921 79.21%
CYP2C8 inhibition - 0.7289 72.89%
CYP inhibitory promiscuity - 0.5246 52.46%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5124 51.24%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9903 99.03%
Skin irritation - 0.7234 72.34%
Skin corrosion - 0.8890 88.90%
Ames mutagenesis - 0.7091 70.91%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5267 52.67%
skin sensitisation - 0.8178 81.78%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8202 82.02%
Acute Oral Toxicity (c) III 0.4564 45.64%
Estrogen receptor binding - 0.5284 52.84%
Androgen receptor binding + 0.5886 58.86%
Thyroid receptor binding + 0.5732 57.32%
Glucocorticoid receptor binding + 0.7088 70.88%
Aromatase binding + 0.5220 52.20%
PPAR gamma + 0.5994 59.94%
Honey bee toxicity - 0.8002 80.02%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.6959 69.59%

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 98.35% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.55% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.19% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.94% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.31% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.85% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.45% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.28% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.18% 85.14%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.97% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.95% 88.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.94% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.37% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.05% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.57% 90.08%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.43% 86.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.78% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.09% 96.47%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.83% 90.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.44% 93.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.01% 90.93%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.62% 93.04%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.61% 96.33%

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.
Ericameria laricifolia

Cross-Links

Top
PubChem 10762685
NPASS NPC474563
ChEMBL CHEMBL472639
LOTUS LTS0096672
wikiData Q105205297