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Nostosin 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 a2674dc4-3d71-4714-9f0b-79de0a8eb839
Taxonomy Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
IUPAC Name N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H33N5O5/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/h5-6,8-9,12-13,15,17-18,28-29H,3-4,7,10-11H2,1-2H3,(H,25,31)(H,26,30)(H4,22,23,24)/t15-,17?,18?/m0/s1
InChI Key GIWXUZBXVFQIOQ-ZLPCBKJTSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C21H33N5O5
Molecular Weight 435.50 g/mol
Exact Mass 435.24816917 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.44
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-methylbutanamide
N-((2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl)-2-((2-hydroxy-4-(4-hydroxyphenyl)butanoyl)amino)-3-methylbutanamide
N-((2S)-5-Carbamimidamido-1-oxopentan-2-yl)-2-((1,2-dihydroxy-4-(4-hydroxyphenyl)butylidene)amino)-3-methylbutanimidate
N-[(2S)-5-Carbamimidamido-1-oxopentan-2-yl]-2-{[1,2-dihydroxy-4-(4-hydroxyphenyl)butylidene]amino}-3-methylbutanimidate
RefChem:166785
N-((S)-5-guanidino-1-oxopentan-2-yl)-2-(2-hydroxy-4-(4-hydroxyphenyl)butanamido)-3-methylbutanamide
CHEBI:213121
DTXSID701334893
N-{(2S)-5-[(Diaminomethylidene)amino]-1-oxopentan-2-yl}-N~2~-[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]valinamide

2D Structure

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2D Structure of Nostosin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8935 89.35%
Caco-2 - 0.8705 87.05%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8409 84.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8816 88.16%
OATP1B3 inhibitior + 0.9468 94.68%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7958 79.58%
P-glycoprotein inhibitior - 0.4934 49.34%
P-glycoprotein substrate + 0.8757 87.57%
CYP3A4 substrate + 0.6049 60.49%
CYP2C9 substrate - 0.6062 60.62%
CYP2D6 substrate - 0.7802 78.02%
CYP3A4 inhibition - 0.9169 91.69%
CYP2C9 inhibition - 0.8734 87.34%
CYP2C19 inhibition - 0.8471 84.71%
CYP2D6 inhibition - 0.9393 93.93%
CYP1A2 inhibition - 0.8689 86.89%
CYP2C8 inhibition - 0.6251 62.51%
CYP inhibitory promiscuity - 0.9830 98.30%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7711 77.11%
Carcinogenicity (trinary) Non-required 0.6872 68.72%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9818 98.18%
Skin irritation - 0.7740 77.40%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6137 61.37%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8511 85.11%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.5797 57.97%
Acute Oral Toxicity (c) III 0.7067 70.67%
Estrogen receptor binding + 0.6902 69.02%
Androgen receptor binding + 0.6802 68.02%
Thyroid receptor binding + 0.5662 56.62%
Glucocorticoid receptor binding + 0.6010 60.10%
Aromatase binding - 0.5625 56.25%
PPAR gamma + 0.5880 58.80%
Honey bee toxicity - 0.8860 88.60%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.7590 75.90%

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
CHEMBL4072 P07858 Cathepsin B 99.18% 93.67%
CHEMBL2581 P07339 Cathepsin D 98.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.54% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.54% 94.45%
CHEMBL3492 P49721 Proteasome Macropain subunit 95.88% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.12% 99.17%
CHEMBL3837 P07711 Cathepsin L 94.51% 96.61%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.03% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.32% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 90.36% 100.00%
CHEMBL2535 P11166 Glucose transporter 90.18% 98.75%
CHEMBL4208 P20618 Proteasome component C5 89.11% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.74% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.51% 93.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.22% 94.00%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 88.20% 100.00%
CHEMBL3891 P07384 Calpain 1 86.82% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.62% 95.89%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.96% 89.33%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 84.72% 97.88%
CHEMBL3776 Q14790 Caspase-8 82.80% 97.06%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.34% 97.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.31% 96.00%
CHEMBL268 P43235 Cathepsin K 82.20% 96.85%
CHEMBL3401 O75469 Pregnane X receptor 82.14% 94.73%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.06% 96.37%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.49% 85.00%

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 146683695
LOTUS LTS0049513
wikiData Q105106938