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Notamide 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 27673624-ab55-49bc-984a-28bc756a21e3
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name (1R,2S,17S,20R)-2-methoxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.01,17.03,15.04,13.07,12.020,24]heptacosa-3(15),4(13),5,7(12),10-pentaene-25,27-dione
SMILES (Canonical) CC1(C=CC2=C(O1)C=CC3=C2NC4=C3C(C56C(C4(C)C)CCC7(CCCN7C5=O)C(=O)N6)OC)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=CC3=C2NC4=C3[C@@H]([C@]56[C@H](C4(C)C)CC[C@@]7(CCCN7C5=O)C(=O)N6)OC)C
InChI InChI=1S/C28H33N3O4/c1-25(2)12-9-15-17(35-25)8-7-16-19-21(29-20(15)16)26(3,4)18-10-13-27-11-6-14-31(27)24(33)28(18,22(19)34-5)30-23(27)32/h7-9,12,18,22,29H,6,10-11,13-14H2,1-5H3,(H,30,32)/t18-,22-,27-,28+/m0/s1
InChI Key ZGYRLHKDVICOHD-WKLMKUDMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H33N3O4
Molecular Weight 475.60 g/mol
Exact Mass 475.24710654 g/mol
Topological Polar Surface Area (TPSA) 83.70 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.97
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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(1R,2S,17S,20R)-2-methoxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo[18.5.2.01,17.03,15.04,13.07,12.020,24]heptacosa-3(15),4(13),5,7(12),10-pentaene-25,27-dione
(1R,2S,17S,20R)-2-methoxy-9,9,16,16-tetramethyl-8-oxa-14,24,26-triazaheptacyclo(18.5.2.01,17.03,15.04,13.07,12.020,24)heptacosa-3(15),4(13),5,7(12),10-pentaene-25,27-dione
RefChem:166804
CHEBI:203080

2D Structure

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2D Structure of Notamide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9410 94.10%
Caco-2 - 0.7066 70.66%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5830 58.30%
OATP2B1 inhibitior - 0.7131 71.31%
OATP1B1 inhibitior + 0.8582 85.82%
OATP1B3 inhibitior + 0.9212 92.12%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9649 96.49%
P-glycoprotein inhibitior + 0.7919 79.19%
P-glycoprotein substrate + 0.6365 63.65%
CYP3A4 substrate + 0.7005 70.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8292 82.92%
CYP3A4 inhibition - 0.6346 63.46%
CYP2C9 inhibition - 0.7111 71.11%
CYP2C19 inhibition - 0.6944 69.44%
CYP2D6 inhibition - 0.8126 81.26%
CYP1A2 inhibition - 0.7541 75.41%
CYP2C8 inhibition + 0.5129 51.29%
CYP inhibitory promiscuity - 0.6269 62.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6436 64.36%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9625 96.25%
Skin irritation - 0.7976 79.76%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7806 78.06%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5957 59.57%
skin sensitisation - 0.8785 87.85%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7662 76.62%
Acute Oral Toxicity (c) III 0.6441 64.41%
Estrogen receptor binding + 0.8087 80.87%
Androgen receptor binding + 0.7699 76.99%
Thyroid receptor binding + 0.7016 70.16%
Glucocorticoid receptor binding + 0.7283 72.83%
Aromatase binding + 0.7409 74.09%
PPAR gamma + 0.6351 63.51%
Honey bee toxicity - 0.6969 69.69%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9656 96.56%

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 99.07% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.57% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.53% 93.40%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.51% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.18% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.90% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.04% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 93.91% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.32% 97.09%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 90.78% 95.34%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.51% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.45% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.43% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.02% 97.28%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.44% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.23% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.10% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.06% 89.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 86.43% 80.96%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.62% 90.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.99% 97.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.70% 92.88%
CHEMBL255 P29275 Adenosine A2b receptor 84.27% 98.59%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.96% 94.80%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.56% 90.24%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.06% 88.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.68% 100.00%
CHEMBL3012 Q13946 Phosphodiesterase 7A 81.21% 99.29%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.14% 98.99%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.12% 85.30%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.53% 98.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.41% 92.62%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.31% 95.53%

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 139584753
LOTUS LTS0036408
wikiData Q77375245