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Nocardicin 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 d82c4d48-e88d-45b3-916d-0c8fb216566c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoacetyl]phenoxy]butanoic acid
SMILES (Canonical) C1C(C(=O)N1C(C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=O)C3=CC=C(C=C3)OCCC(C(=O)O)N
SMILES (Isomeric) C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=O)C3=CC=C(C=C3)OCC[C@H](C(=O)O)N
InChI InChI=1S/C23H23N3O9/c24-16(22(31)32)9-10-35-15-7-3-13(4-8-15)19(28)20(29)25-17-11-26(21(17)30)18(23(33)34)12-1-5-14(27)6-2-12/h1-8,16-18,27H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/t16-,17+,18-/m1/s1
InChI Key QJZHIGKJGFPGRN-FGTMMUONSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H23N3O9
Molecular Weight 485.40 g/mol
Exact Mass 485.14342932 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -0.09
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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61425-17-0
(2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoacetyl]phenoxy]butanoic acid
Antibiotic FR 29055
BRN 3578368
FR-29055
CHEBI:81023
DTXSID40210368
1-Azetidineacetic acid, 3-(((4-(3-amino-3-carboxypropoxy)phenyl)oxoacetyl)amino)-alpha-(4-hydroxyphenyl)-2-oxo-, (3S-(1(S*),3R*(S*)))-
C17353
Q27154981

2D Structure

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2D Structure of Nocardicin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8087 80.87%
Caco-2 - 0.9132 91.32%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4597 45.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9130 91.30%
OATP1B3 inhibitior + 0.9335 93.35%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9567 95.67%
BSEP inhibitior + 0.6261 62.61%
P-glycoprotein inhibitior + 0.6668 66.68%
P-glycoprotein substrate + 0.6751 67.51%
CYP3A4 substrate + 0.6276 62.76%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.7744 77.44%
CYP3A4 inhibition - 0.7645 76.45%
CYP2C9 inhibition - 0.8658 86.58%
CYP2C19 inhibition - 0.6954 69.54%
CYP2D6 inhibition - 0.8389 83.89%
CYP1A2 inhibition - 0.9255 92.55%
CYP2C8 inhibition + 0.6740 67.40%
CYP inhibitory promiscuity - 0.9179 91.79%
UGT catelyzed + 0.6362 63.62%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6173 61.73%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9541 95.41%
Skin irritation - 0.7666 76.66%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5135 51.35%
Micronuclear + 0.9300 93.00%
Hepatotoxicity - 0.5327 53.27%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7858 78.58%
Acute Oral Toxicity (c) III 0.6028 60.28%
Estrogen receptor binding + 0.5838 58.38%
Androgen receptor binding + 0.8291 82.91%
Thyroid receptor binding - 0.5805 58.05%
Glucocorticoid receptor binding + 0.5488 54.88%
Aromatase binding - 0.6841 68.41%
PPAR gamma + 0.5769 57.69%
Honey bee toxicity - 0.8676 86.76%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6850 68.50%
Fish aquatic toxicity - 0.5052 50.52%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 97.11% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.80% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 96.52% 94.00%
CHEMBL4208 P20618 Proteasome component C5 96.03% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.77% 91.11%
CHEMBL236 P41143 Delta opioid receptor 93.66% 99.35%
CHEMBL2581 P07339 Cathepsin D 92.89% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.36% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.21% 90.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.08% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.04% 95.89%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 86.06% 94.97%
CHEMBL226 P30542 Adenosine A1 receptor 85.70% 95.93%
CHEMBL242 Q92731 Estrogen receptor beta 85.11% 98.35%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.99% 90.24%
CHEMBL221 P23219 Cyclooxygenase-1 83.79% 90.17%
CHEMBL1907 P15144 Aminopeptidase N 83.22% 93.31%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 82.66% 98.00%
CHEMBL268 P43235 Cathepsin K 82.45% 96.85%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.41% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.33% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.70% 95.89%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.26% 82.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.37% 95.56%

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 3045997
LOTUS LTS0075983
wikiData Q27154981