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Asperversiamide O

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 252e4366-e7a6-429e-a032-57f3c6f2b1ed
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]-3-hydroxy-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H31N3O5/c1-6-23(2,3)25(14-26(33)22(32)29-11-7-8-18(29)20(30)28-26)16-12-15-9-10-24(4,5)34-19(15)13-17(16)27-21(25)31/h6,9-10,12-13,18,33H,1,7-8,11,14H2,2-5H3,(H,27,31)(H,28,30)/t18?,25-,26?/m0/s1
InChI Key KALGTNUAKASIJM-FHZBLKBXSA-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) 108.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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3-(((6S)-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-7-oxo-8H-pyrano(3,2-f)indol-6-yl)methyl)-3-hydroxy-6,7,8,8a-tetrahydro-2H-pyrrolo(1,2-a)pyrazine-1,4-dione
3-[[(6S)-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-7-oxo-8H-pyrano[3,2-f]indol-6-yl]methyl]-3-hydroxy-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
RefChem:115132
CHEMBL4445071
CHEBI:224576
3-[[(6S)-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-7-oxo-8H-pyrano[3,2-]indol-6-yl]methyl]-3-hydroxy-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione

2D Structure

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2D Structure of Asperversiamide O

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9396 93.96%
Caco-2 - 0.8229 82.29%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7008 70.08%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8674 86.74%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7820 78.20%
BSEP inhibitior + 0.7450 74.50%
P-glycoprotein inhibitior - 0.4510 45.10%
P-glycoprotein substrate + 0.6495 64.95%
CYP3A4 substrate + 0.6854 68.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8259 82.59%
CYP3A4 inhibition - 0.7994 79.94%
CYP2C9 inhibition - 0.7802 78.02%
CYP2C19 inhibition - 0.7240 72.40%
CYP2D6 inhibition - 0.8645 86.45%
CYP1A2 inhibition - 0.9020 90.20%
CYP2C8 inhibition + 0.5745 57.45%
CYP inhibitory promiscuity - 0.8480 84.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5724 57.24%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9656 96.56%
Skin irritation - 0.7775 77.75%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4125 41.25%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5197 51.97%
skin sensitisation - 0.8435 84.35%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7613 76.13%
Acute Oral Toxicity (c) III 0.6533 65.33%
Estrogen receptor binding + 0.7569 75.69%
Androgen receptor binding + 0.7621 76.21%
Thyroid receptor binding + 0.6393 63.93%
Glucocorticoid receptor binding + 0.6661 66.61%
Aromatase binding + 0.6871 68.71%
PPAR gamma + 0.7113 71.13%
Honey bee toxicity - 0.8224 82.24%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9637 96.37%

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 98.82% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 96.13% 97.05%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.64% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.35% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.33% 85.14%
CHEMBL4208 P20618 Proteasome component C5 93.56% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.70% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.18% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.08% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.90% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.71% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.66% 91.03%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 89.51% 90.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.76% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.48% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.13% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.49% 86.33%
CHEMBL217 P14416 Dopamine D2 receptor 87.19% 95.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.08% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.82% 93.99%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.86% 93.03%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 83.84% 98.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.28% 99.18%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.57% 82.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.32% 92.88%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.31% 90.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.31% 96.77%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.01% 90.08%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.43% 90.71%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.27% 95.71%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.19% 80.78%

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 145721074
LOTUS LTS0161323
wikiData Q105137889