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Asperversiamide F

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 d4564565-163e-40ea-9182-7af72172322a
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name (3S,8aR)-3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-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/C26H31N3O3/c1-6-25(2,3)22-17(13-19-24(31)29-11-7-8-20(29)23(30)28-19)16-12-15-9-10-26(4,5)32-21(15)14-18(16)27-22/h6,9-10,12,14,19-20,27H,1,7-8,11,13H2,2-5H3,(H,28,30)/t19-,20+/m0/s1
InChI Key GKEMOLJYROWHLA-VQTJNVASSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H31N3O3
Molecular Weight 433.50 g/mol
Exact Mass 433.23654186 g/mol
Topological Polar Surface Area (TPSA) 74.40 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.85
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Asperversiamide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9599 95.99%
Caco-2 - 0.6644 66.44%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7567 75.67%
OATP2B1 inhibitior - 0.8552 85.52%
OATP1B1 inhibitior + 0.8213 82.13%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9828 98.28%
P-glycoprotein inhibitior + 0.8027 80.27%
P-glycoprotein substrate + 0.7556 75.56%
CYP3A4 substrate + 0.6989 69.89%
CYP2C9 substrate - 0.8063 80.63%
CYP2D6 substrate - 0.8226 82.26%
CYP3A4 inhibition + 0.8881 88.81%
CYP2C9 inhibition - 0.5133 51.33%
CYP2C19 inhibition + 0.5763 57.63%
CYP2D6 inhibition - 0.6771 67.71%
CYP1A2 inhibition - 0.6111 61.11%
CYP2C8 inhibition + 0.6545 65.45%
CYP inhibitory promiscuity + 0.8071 80.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6064 60.64%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9779 97.79%
Skin irritation - 0.8029 80.29%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7408 74.08%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6051 60.51%
skin sensitisation - 0.8658 86.58%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6510 65.10%
Acute Oral Toxicity (c) III 0.5825 58.25%
Estrogen receptor binding + 0.7836 78.36%
Androgen receptor binding + 0.5907 59.07%
Thyroid receptor binding + 0.7241 72.41%
Glucocorticoid receptor binding + 0.7017 70.17%
Aromatase binding + 0.6216 62.16%
PPAR gamma + 0.6684 66.84%
Honey bee toxicity - 0.8490 84.90%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9761 97.61%

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 99.19% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.88% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.62% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 98.26% 97.05%
CHEMBL325 Q13547 Histone deacetylase 1 97.76% 95.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.42% 97.25%
CHEMBL3524 P56524 Histone deacetylase 4 96.52% 92.97%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.00% 96.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.99% 82.38%
CHEMBL1937 Q92769 Histone deacetylase 2 93.52% 94.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.41% 93.40%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.03% 92.94%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.55% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.44% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.95% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.40% 88.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.06% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 89.70% 95.62%
CHEMBL255 P29275 Adenosine A2b receptor 89.51% 98.59%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 89.51% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.14% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.86% 97.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 88.19% 90.24%
CHEMBL332 P03956 Matrix metalloproteinase-1 86.70% 94.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.48% 99.18%
CHEMBL1951 P21397 Monoamine oxidase A 86.41% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.85% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.73% 85.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.53% 90.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.10% 97.14%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.86% 96.31%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.06% 93.04%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.55% 98.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.53% 99.23%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.49% 94.78%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.37% 93.00%

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 38353933
LOTUS LTS0121913
wikiData Q105009870