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Penilumamide B

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 4ff7fdc1-d7c1-413e-9532-623802fa79db
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Methionine and derivatives
IUPAC Name methyl 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
SMILES (Canonical) CN1C2=NC=C(N=C2C(=O)N(C1=O)C)C(=O)NC(CCSC)C(=O)NC3=CC=CC=C3C(=O)OC
SMILES (Isomeric) CN1C2=NC=C(N=C2C(=O)N(C1=O)C)C(=O)N[C@@H](CCSC)C(=O)NC3=CC=CC=C3C(=O)OC
InChI InChI=1S/C22H24N6O6S/c1-27-17-16(20(31)28(2)22(27)33)24-15(11-23-17)19(30)26-14(9-10-35-4)18(29)25-13-8-6-5-7-12(13)21(32)34-3/h5-8,11,14H,9-10H2,1-4H3,(H,25,29)(H,26,30)/t14-/m0/s1
InChI Key BOEKMUKDDSBLKQ-AWEZNQCLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24N6O6S
Molecular Weight 500.50 g/mol
Exact Mass 500.14780368 g/mol
Topological Polar Surface Area (TPSA) 176.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.30
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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CHEMBL3315354
methyl (s)-2-(2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridine-6-carboxamido)-4-(methylthio)butanamido)benzoate

2D Structure

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2D Structure of Penilumamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9087 90.87%
Caco-2 - 0.8445 84.45%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Nucleus 0.3373 33.73%
OATP2B1 inhibitior - 0.7144 71.44%
OATP1B1 inhibitior + 0.8764 87.64%
OATP1B3 inhibitior + 0.9373 93.73%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9149 91.49%
BSEP inhibitior + 0.8906 89.06%
P-glycoprotein inhibitior + 0.7508 75.08%
P-glycoprotein substrate + 0.6417 64.17%
CYP3A4 substrate + 0.6934 69.34%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.8138 81.38%
CYP2C9 inhibition - 0.6326 63.26%
CYP2C19 inhibition - 0.7930 79.30%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.6528 65.28%
CYP2C8 inhibition + 0.6169 61.69%
CYP inhibitory promiscuity - 0.7802 78.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6897 68.97%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9671 96.71%
Skin irritation - 0.7884 78.84%
Skin corrosion - 0.9414 94.14%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4404 44.04%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5592 55.92%
skin sensitisation - 0.8948 89.48%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.9148 91.48%
Acute Oral Toxicity (c) III 0.6617 66.17%
Estrogen receptor binding - 0.5168 51.68%
Androgen receptor binding + 0.6262 62.62%
Thyroid receptor binding + 0.6028 60.28%
Glucocorticoid receptor binding + 0.7338 73.38%
Aromatase binding + 0.5288 52.88%
PPAR gamma + 0.6933 69.33%
Honey bee toxicity - 0.7867 78.67%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9375 93.75%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.25% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 96.52% 81.11%
CHEMBL2581 P07339 Cathepsin D 94.39% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.31% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.26% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.01% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.91% 99.17%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.94% 94.42%
CHEMBL240 Q12809 HERG 90.94% 89.76%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 90.36% 96.67%
CHEMBL2535 P11166 Glucose transporter 89.35% 98.75%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.64% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.34% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.17% 90.17%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 87.01% 85.83%
CHEMBL1914 P06276 Butyrylcholinesterase 86.92% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.64% 95.50%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.48% 92.67%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.72% 95.17%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 83.25% 92.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.14% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.09% 82.69%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.57% 93.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.48% 91.07%
CHEMBL3891 P07384 Calpain 1 82.21% 93.04%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.30% 93.00%

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 101905111
LOTUS LTS0168488
wikiData Q77310333