PlantaeDB Logo
Login Sign-up

Asperversiamide P

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 55da122f-15f8-4cda-8c62-96b5202bbd28
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name 3-[[(6S)-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-7-oxo-8H-pyrano[3,2-f]indol-6-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILES (Canonical) CC1(C=CC2=CC3=C(C=C2O1)NC(=O)C3(CC4C(=O)N5CCCC5(C(=O)N4)O)C(C)(C)C=C)C
SMILES (Isomeric) CC1(C=CC2=CC3=C(C=C2O1)NC(=O)[C@@]3(CC4C(=O)N5CCCC5(C(=O)N4)O)C(C)(C)C=C)C
InChI InChI=1S/C26H31N3O5/c1-6-23(2,3)25(14-18-20(30)29-11-7-9-26(29,33)22(32)28-18)16-12-15-8-10-24(4,5)34-19(15)13-17(16)27-21(25)31/h6,8,10,12-13,18,33H,1,7,9,11,14H2,2-5H3,(H,27,31)(H,28,32)/t18?,25-,26?/m0/s1
InChI Key UKWXCGLNZUXOIN-FHZBLKBXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C26H31N3O5
Molecular Weight 465.50 g/mol
Exact Mass 465.22637110 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
CHEMBL4560821

2D Structure

Top
2D Structure of Asperversiamide P

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8841 88.41%
Caco-2 - 0.8008 80.08%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7209 72.09%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8684 86.84%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8781 87.81%
P-glycoprotein inhibitior + 0.6083 60.83%
P-glycoprotein substrate + 0.6113 61.13%
CYP3A4 substrate + 0.6743 67.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8259 82.59%
CYP3A4 inhibition - 0.7954 79.54%
CYP2C9 inhibition - 0.8165 81.65%
CYP2C19 inhibition - 0.7985 79.85%
CYP2D6 inhibition - 0.8725 87.25%
CYP1A2 inhibition - 0.9104 91.04%
CYP2C8 inhibition + 0.5355 53.55%
CYP inhibitory promiscuity - 0.9243 92.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5706 57.06%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9649 96.49%
Skin irritation - 0.7740 77.40%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7752 77.52%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8399 83.99%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8975 89.75%
Acute Oral Toxicity (c) III 0.6613 66.13%
Estrogen receptor binding + 0.7956 79.56%
Androgen receptor binding + 0.7175 71.75%
Thyroid receptor binding + 0.6783 67.83%
Glucocorticoid receptor binding + 0.7381 73.81%
Aromatase binding + 0.7008 70.08%
PPAR gamma + 0.7461 74.61%
Honey bee toxicity - 0.7872 78.72%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9675 96.75%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.91% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.07% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.38% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.38% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.06% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.93% 96.61%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 93.18% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.15% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.02% 93.40%
CHEMBL4208 P20618 Proteasome component C5 92.80% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.18% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.63% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.94% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.80% 91.03%
CHEMBL1937 Q92769 Histone deacetylase 2 90.47% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.94% 96.77%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.50% 93.99%
CHEMBL255 P29275 Adenosine A2b receptor 88.83% 98.59%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.50% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.29% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.57% 97.09%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.60% 80.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.46% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.35% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.99% 91.07%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 83.79% 98.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.40% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.18% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.64% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.55% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.06% 95.89%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.62% 80.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.10% 85.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.76% 89.50%
CHEMBL4530 P00488 Coagulation factor XIII 80.72% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.29% 96.90%

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 145721075
LOTUS LTS0089826
wikiData Q105274947