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Nostosin 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 760a6c4f-5124-4c63-b4f8-642917e1b674
Taxonomy Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
IUPAC Name N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H35N5O5/c1-13(2)18(20(31)25-15(12-27)4-3-11-24-21(22)23)26-19(30)17(29)10-7-14-5-8-16(28)9-6-14/h5-6,8-9,13,15,17-18,27-29H,3-4,7,10-12H2,1-2H3,(H,25,31)(H,26,30)(H4,22,23,24)/t15-,17?,18?/m0/s1
InChI Key WFCKWHXGWWUNJB-ZLPCBKJTSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C21H35N5O5
Molecular Weight 437.50 g/mol
Exact Mass 437.26381923 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.64
H-Bond Acceptor 6
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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DTXSID901183993

2D Structure

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2D Structure of Nostosin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9454 94.54%
Caco-2 - 0.8525 85.25%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8601 86.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8894 88.94%
OATP1B3 inhibitior + 0.9438 94.38%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.7477 74.77%
P-glycoprotein inhibitior - 0.5644 56.44%
P-glycoprotein substrate + 0.8167 81.67%
CYP3A4 substrate + 0.6084 60.84%
CYP2C9 substrate + 0.5783 57.83%
CYP2D6 substrate - 0.7886 78.86%
CYP3A4 inhibition - 0.8920 89.20%
CYP2C9 inhibition - 0.8841 88.41%
CYP2C19 inhibition - 0.8433 84.33%
CYP2D6 inhibition - 0.9268 92.68%
CYP1A2 inhibition - 0.8534 85.34%
CYP2C8 inhibition - 0.7210 72.10%
CYP inhibitory promiscuity - 0.9824 98.24%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6733 67.33%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9809 98.09%
Skin irritation - 0.7660 76.60%
Skin corrosion - 0.9229 92.29%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5267 52.67%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.6546 65.46%
skin sensitisation - 0.8607 86.07%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.4733 47.33%
Acute Oral Toxicity (c) III 0.7069 70.69%
Estrogen receptor binding + 0.7358 73.58%
Androgen receptor binding + 0.6446 64.46%
Thyroid receptor binding + 0.6458 64.58%
Glucocorticoid receptor binding + 0.6451 64.51%
Aromatase binding + 0.5241 52.41%
PPAR gamma + 0.6238 62.38%
Honey bee toxicity - 0.9187 91.87%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.6369 63.69%

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 98.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.10% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.62% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.20% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.83% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.55% 100.00%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 92.06% 97.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.73% 90.71%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 91.66% 100.00%
CHEMBL4072 P07858 Cathepsin B 90.85% 93.67%
CHEMBL2514 O95665 Neurotensin receptor 2 90.77% 100.00%
CHEMBL2535 P11166 Glucose transporter 89.82% 98.75%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.45% 94.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 88.37% 87.16%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.42% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.62% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.38% 95.89%
CHEMBL236 P41143 Delta opioid receptor 85.30% 99.35%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.99% 97.23%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.81% 97.29%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.43% 96.37%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.94% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.28% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.71% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.70% 92.29%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.57% 98.05%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.21% 95.50%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.14% 89.33%
CHEMBL3776 Q14790 Caspase-8 80.92% 97.06%
CHEMBL3401 O75469 Pregnane X receptor 80.64% 94.73%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.53% 85.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.25% 96.95%

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 146683697
LOTUS LTS0196381
wikiData Q105303767