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Asperversiamide I

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

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Internal ID 587eb323-374d-4d71-b673-50af1aaad0e7
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name (8'aR,11R,13S,15S)-11-hydroxy-5,5-dimethyl-15-(2-methylbut-3-en-2-yl)spiro[4,14-dioxa-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,6,8-tetraene-13,3'-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine]-1',4'-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H31N3O5/c1-6-22(2,3)26-24(32,14-25(34-26)21(31)29-11-7-8-18(29)20(30)28-25)16-12-15-9-10-23(4,5)33-19(15)13-17(16)27-26/h6,9-10,12-13,18,27,32H,1,7-8,11,14H2,2-5H3,(H,28,30)/t18-,24-,25+,26+/m1/s1
InChI Key KQSNCKYUOHBTBD-UEEUSRRGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H31N3O5
Molecular Weight 465.50 g/mol
Exact Mass 465.22637110 g/mol
Topological Polar Surface Area (TPSA) 100.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.63
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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CHEMBL4525407

2D Structure

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2D Structure of Asperversiamide I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7599 75.99%
Caco-2 - 0.7696 76.96%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6419 64.19%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8696 86.96%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7894 78.94%
P-glycoprotein inhibitior + 0.6197 61.97%
P-glycoprotein substrate + 0.6608 66.08%
CYP3A4 substrate + 0.7024 70.24%
CYP2C9 substrate - 0.8015 80.15%
CYP2D6 substrate - 0.8371 83.71%
CYP3A4 inhibition - 0.8778 87.78%
CYP2C9 inhibition - 0.7825 78.25%
CYP2C19 inhibition - 0.8040 80.40%
CYP2D6 inhibition - 0.8860 88.60%
CYP1A2 inhibition - 0.8762 87.62%
CYP2C8 inhibition + 0.5699 56.99%
CYP inhibitory promiscuity - 0.9242 92.42%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5578 55.78%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9549 95.49%
Skin irritation - 0.7755 77.55%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7198 71.98%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5041 50.41%
skin sensitisation - 0.8369 83.69%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.5805 58.05%
Acute Oral Toxicity (c) III 0.6307 63.07%
Estrogen receptor binding + 0.7891 78.91%
Androgen receptor binding + 0.7711 77.11%
Thyroid receptor binding + 0.7296 72.96%
Glucocorticoid receptor binding + 0.6504 65.04%
Aromatase binding + 0.6965 69.65%
PPAR gamma + 0.6711 67.11%
Honey bee toxicity - 0.8004 80.04%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9440 94.40%

Targets

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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 98.81% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.83% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 96.43% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.96% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.94% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.80% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.15% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.76% 97.25%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.44% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.01% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.72% 92.94%
CHEMBL217 P14416 Dopamine D2 receptor 89.71% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.71% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.70% 86.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 89.42% 90.24%
CHEMBL4208 P20618 Proteasome component C5 88.57% 90.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.50% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.26% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.64% 82.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.05% 99.23%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.88% 99.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.45% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 82.98% 92.97%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.47% 96.61%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.42% 98.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.40% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.08% 82.69%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.80% 92.88%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.81% 95.71%
CHEMBL3012 Q13946 Phosphodiesterase 7A 80.68% 99.29%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.47% 89.50%

Plants that contains it

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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

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PubChem 145721069
LOTUS LTS0222251
wikiData Q105144768