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(-)-notoamide R

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 1061cb66-31b3-4d34-ba46-391747c08247
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name (1S,2R,17R,19R)-2-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H29N3O4/c1-23(2)10-8-13-15(33-23)7-6-14-17-19(27-18(13)14)24(3,4)16-12-25-9-5-11-29(25)22(32)26(16,20(17)30)28-21(25)31/h6-8,10,16,20,27,30H,5,9,11-12H2,1-4H3,(H,28,31)/t16-,20-,25-,26+/m1/s1
InChI Key BKNDRWLBSMZASB-LCSHPXDJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H29N3O4
Molecular Weight 447.50 g/mol
Exact Mass 447.21580641 g/mol
Topological Polar Surface Area (TPSA) 94.70 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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(1S,2R,17R,19R)-2-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
(1S,2R,17R,19R)-2-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo(17.5.2.01,17.03,15.04,13.07,12.019,23)hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
RefChem:67912
CHEBI:217595

2D Structure

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2D Structure of (-)-notoamide R

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8823 88.23%
Caco-2 - 0.7195 71.95%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6766 67.66%
OATP2B1 inhibitior - 0.8537 85.37%
OATP1B1 inhibitior + 0.8852 88.52%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8997 89.97%
P-glycoprotein inhibitior + 0.6410 64.10%
P-glycoprotein substrate + 0.6650 66.50%
CYP3A4 substrate + 0.6737 67.37%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8089 80.89%
CYP3A4 inhibition - 0.9090 90.90%
CYP2C9 inhibition - 0.7427 74.27%
CYP2C19 inhibition - 0.7727 77.27%
CYP2D6 inhibition - 0.8440 84.40%
CYP1A2 inhibition - 0.7963 79.63%
CYP2C8 inhibition - 0.5988 59.88%
CYP inhibitory promiscuity - 0.7913 79.13%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6500 65.00%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9618 96.18%
Skin irritation - 0.7913 79.13%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis + 0.5330 53.30%
Human Ether-a-go-go-Related Gene inhibition + 0.6532 65.32%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8527 85.27%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8791 87.91%
Acute Oral Toxicity (c) III 0.6508 65.08%
Estrogen receptor binding + 0.7289 72.89%
Androgen receptor binding + 0.7519 75.19%
Thyroid receptor binding + 0.6690 66.90%
Glucocorticoid receptor binding + 0.6479 64.79%
Aromatase binding + 0.7486 74.86%
PPAR gamma + 0.6573 65.73%
Honey bee toxicity - 0.7746 77.46%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9578 95.78%

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 98.80% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.74% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.67% 96.77%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.94% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.92% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.59% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.65% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.26% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 91.99% 94.75%
CHEMBL1951 P21397 Monoamine oxidase A 90.80% 91.49%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.49% 93.04%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.44% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.31% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.40% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.20% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.87% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.14% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.67% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.19% 100.00%
CHEMBL4208 P20618 Proteasome component C5 84.12% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 83.73% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.76% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.04% 95.89%
CHEMBL3012 Q13946 Phosphodiesterase 7A 81.87% 99.29%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.70% 98.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.61% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.44% 92.88%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.21% 97.28%

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 139591207
LOTUS LTS0189574
wikiData Q104937697