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Asperversiamide D

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 01df2cc0-7b57-40df-a086-3252826a0184
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name (1S,17S,19S)-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.06,11.019,23]hexacosa-3(15),4(13),5,7,11-pentaene-24,26-dione
SMILES (Canonical) CC1(C=CC2=CC3=C(C=C2O1)NC4=C3CC56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)C
SMILES (Isomeric) CC1(C=CC2=CC3=C(C=C2O1)NC4=C3C[C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)C
InChI InChI=1S/C26H29N3O3/c1-23(2)8-6-14-10-15-16-12-26-19(24(3,4)20(16)27-17(15)11-18(14)32-23)13-25(21(30)28-26)7-5-9-29(25)22(26)31/h6,8,10-11,19,27H,5,7,9,12-13H2,1-4H3,(H,28,30)/t19-,25-,26-/m0/s1
InChI Key VQSGPNFTKPKYOS-CNVLFFCLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H29N3O3
Molecular Weight 431.50 g/mol
Exact Mass 431.22089180 g/mol
Topological Polar Surface Area (TPSA) 74.40 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.44
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Asperversiamide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9862 98.62%
Caco-2 - 0.6918 69.18%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6041 60.41%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.8843 88.43%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9251 92.51%
P-glycoprotein inhibitior + 0.7135 71.35%
P-glycoprotein substrate + 0.6948 69.48%
CYP3A4 substrate + 0.6635 66.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8257 82.57%
CYP3A4 inhibition + 0.5366 53.66%
CYP2C9 inhibition - 0.6122 61.22%
CYP2C19 inhibition - 0.5175 51.75%
CYP2D6 inhibition - 0.6644 66.44%
CYP1A2 inhibition - 0.6950 69.50%
CYP2C8 inhibition - 0.5769 57.69%
CYP inhibitory promiscuity + 0.6131 61.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6366 63.66%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9759 97.59%
Skin irritation - 0.8066 80.66%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8129 81.29%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8616 86.16%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7936 79.36%
Acute Oral Toxicity (c) III 0.5885 58.85%
Estrogen receptor binding + 0.7652 76.52%
Androgen receptor binding + 0.6925 69.25%
Thyroid receptor binding + 0.7041 70.41%
Glucocorticoid receptor binding + 0.5922 59.22%
Aromatase binding + 0.6725 67.25%
PPAR gamma + 0.6231 62.31%
Honey bee toxicity - 0.7741 77.41%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9648 96.48%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.12% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 98.83% 93.40%
CHEMBL2581 P07339 Cathepsin D 96.86% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.74% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.47% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.74% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.32% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.69% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.81% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.76% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.22% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.88% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.34% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 89.21% 94.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.98% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.67% 88.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 88.31% 90.24%
CHEMBL255 P29275 Adenosine A2b receptor 86.91% 98.59%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.39% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.97% 100.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 85.58% 98.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.85% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.47% 99.23%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 83.22% 80.96%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.91% 85.49%
CHEMBL3012 Q13946 Phosphodiesterase 7A 81.31% 99.29%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.26% 96.21%
CHEMBL325 Q13547 Histone deacetylase 1 80.69% 95.92%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.51% 90.71%

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 139591451
LOTUS LTS0131373
wikiData Q105291466