PlantaeDB Logo
Login Sign-up

Asperversiamide K

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 1d2a6511-6c9d-49d4-bab1-1b8015634b7a
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1R,13S,16S,22S)-1-hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-8-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.04,9.014,22.016,20]tricosa-2(11),3,5,9-tetraene-15,21-dione
SMILES (Canonical) CC1(C=CC2=CC3=C(C=C2O1)NC4(C3(CC5N4C(=O)C6CCCN6C5=O)O)C(C)(C)C=C)C
SMILES (Isomeric) CC1(C=CC2=CC3=C(C=C2O1)N[C@@]4([C@]3(C[C@@H]5N4C(=O)[C@@H]6CCCN6C5=O)O)C(C)(C)C=C)C
InChI InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-19-21(30)28-11-7-8-18(28)22(31)29(19)26)16-12-15-9-10-24(4,5)33-20(15)13-17(16)27-26/h6,9-10,12-13,18-19,27,32H,1,7-8,11,14H2,2-5H3/t18-,19-,25+,26-/m0/s1
InChI Key WEXJWWWGKFNWHW-CBJYTOFKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C26H31N3O4
Molecular Weight 449.50 g/mol
Exact Mass 449.23145648 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.00
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
CHEMBL4448133

2D Structure

Top
2D Structure of Asperversiamide K

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8865 88.65%
Caco-2 - 0.5171 51.71%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6740 67.40%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8640 86.40%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9283 92.83%
P-glycoprotein inhibitior + 0.6487 64.87%
P-glycoprotein substrate + 0.6068 60.68%
CYP3A4 substrate + 0.6944 69.44%
CYP2C9 substrate - 0.5983 59.83%
CYP2D6 substrate - 0.8316 83.16%
CYP3A4 inhibition - 0.9062 90.62%
CYP2C9 inhibition - 0.6858 68.58%
CYP2C19 inhibition - 0.6948 69.48%
CYP2D6 inhibition - 0.8425 84.25%
CYP1A2 inhibition - 0.8652 86.52%
CYP2C8 inhibition + 0.5452 54.52%
CYP inhibitory promiscuity - 0.8889 88.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5930 59.30%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9665 96.65%
Skin irritation - 0.7820 78.20%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3799 37.99%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5592 55.92%
skin sensitisation - 0.8395 83.95%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6956 69.56%
Acute Oral Toxicity (c) III 0.6082 60.82%
Estrogen receptor binding + 0.7539 75.39%
Androgen receptor binding + 0.7352 73.52%
Thyroid receptor binding + 0.6103 61.03%
Glucocorticoid receptor binding + 0.6682 66.82%
Aromatase binding + 0.5649 56.49%
PPAR gamma + 0.6681 66.81%
Honey bee toxicity - 0.8306 83.06%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9300 93.00%

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
CHEMBL1902 P62942 FK506-binding protein 1A 97.72% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.44% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.95% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.66% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.99% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.30% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.25% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.71% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.98% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.52% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.43% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.35% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.06% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.00% 82.38%
CHEMBL4208 P20618 Proteasome component C5 89.86% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.81% 97.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 88.64% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.41% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.01% 93.04%
CHEMBL217 P14416 Dopamine D2 receptor 85.38% 95.62%
CHEMBL3012 Q13946 Phosphodiesterase 7A 84.90% 99.29%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.83% 92.94%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 84.14% 98.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.91% 82.69%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.17% 94.78%
CHEMBL3524 P56524 Histone deacetylase 4 82.45% 92.97%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.05% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.96% 93.03%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.95% 99.18%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.93% 89.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.28% 99.23%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.02% 94.50%

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 145721071
LOTUS LTS0166901
wikiData Q105303646