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Asperversiamide M

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 1d95a1b3-3f2a-43e6-b87e-0a776dbd6d83
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name (3S,8aS)-3-[[(6R)-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-7-oxo-8H-pyrano[3,2-f]indol-6-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H31N3O4/c1-6-24(2,3)26(14-18-22(31)29-11-7-8-19(29)21(30)27-18)16-12-15-9-10-25(4,5)33-20(15)13-17(16)28-23(26)32/h6,9-10,12-13,18-19H,1,7-8,11,14H2,2-5H3,(H,27,30)(H,28,32)/t18-,19-,26+/m0/s1
InChI Key MTVNXTIKSNTFEN-LZJCXSABSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H31N3O4
Molecular Weight 449.50 g/mol
Exact Mass 449.23145648 g/mol
Topological Polar Surface Area (TPSA) 87.70 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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CHEMBL4590269

2D Structure

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2D Structure of Asperversiamide M

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9644 96.44%
Caco-2 - 0.7504 75.04%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6631 66.31%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8552 85.52%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7820 78.20%
BSEP inhibitior + 0.9297 92.97%
P-glycoprotein inhibitior + 0.6731 67.31%
P-glycoprotein substrate + 0.6600 66.00%
CYP3A4 substrate + 0.6854 68.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8106 81.06%
CYP3A4 inhibition + 0.7572 75.72%
CYP2C9 inhibition - 0.5733 57.33%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.7795 77.95%
CYP1A2 inhibition - 0.8474 84.74%
CYP2C8 inhibition + 0.6023 60.23%
CYP inhibitory promiscuity + 0.5634 56.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6146 61.46%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9738 97.38%
Skin irritation - 0.7882 78.82%
Skin corrosion - 0.9332 93.32%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7234 72.34%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8534 85.34%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7070 70.70%
Acute Oral Toxicity (c) III 0.6493 64.93%
Estrogen receptor binding + 0.7478 74.78%
Androgen receptor binding + 0.7018 70.18%
Thyroid receptor binding + 0.6359 63.59%
Glucocorticoid receptor binding + 0.7114 71.14%
Aromatase binding + 0.6342 63.42%
PPAR gamma + 0.7143 71.43%
Honey bee toxicity - 0.8124 81.24%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9899 98.99%

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 98.34% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 97.87% 97.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.77% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.54% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.98% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.80% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.66% 93.40%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.23% 82.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.19% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.59% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.30% 95.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 90.99% 90.24%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.78% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.26% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.26% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 90.05% 92.97%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.92% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.84% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.02% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 88.19% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.37% 86.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.16% 90.93%
CHEMBL4208 P20618 Proteasome component C5 86.44% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.91% 94.75%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.58% 99.18%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.50% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.94% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.16% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.96% 93.03%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.26% 94.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.13% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.49% 90.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.38% 93.04%
CHEMBL255 P29275 Adenosine A2b receptor 80.56% 98.59%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.51% 98.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.32% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.22% 96.39%

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 100899168
LOTUS LTS0259379
wikiData Q105171905