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Simplicilliumtide 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 46e653fb-deb0-4d23-9889-0ad02fb6f214
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]benzoic acid
SMILES (Canonical) CCC(C)C(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC2=CC=CC=C2C(=O)O)N
SMILES (Isomeric) CC[C@@H](C)[C@@H](C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)NC2=CC=CC=C2C(=O)O)N
InChI InChI=1S/C28H38N4O5/c1-6-18(4)23(29)27(35)32(5)22(16-19-12-8-7-9-13-19)25(33)31-24(17(2)3)26(34)30-21-15-11-10-14-20(21)28(36)37/h7-15,17-18,22-24H,6,16,29H2,1-5H3,(H,30,34)(H,31,33)(H,36,37)/t18-,22-,23+,24+/m1/s1
InChI Key XTDZXTPSBXVWFR-LKDDOFHYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H38N4O5
Molecular Weight 510.60 g/mol
Exact Mass 510.28422033 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.91
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]benzoic acid
2-(((2S)-2-(((2R)-2-(((2S,3R)-2-amino-3-methylpentanoyl)-methylamino)-3-phenylpropanoyl)amino)-3-methylbutanoyl)amino)benzoic acid
2-(((2S)-2-(((2R)-2-((2S,3R)-2-amino-N,3-dimethylpentanamido)-1-hydroxy-3-phenylpropylidene)amino)-1-hydroxy-3-methylbutylidene)amino)benzoate
2-{[(2S)-2-{[(2R)-2-[(2S,3R)-2-amino-N,3-dimethylpentanamido]-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}benzoate
RefChem:183119
CHEBI:202735

2D Structure

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2D Structure of Simplicilliumtide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6072 60.72%
Caco-2 - 0.6936 69.36%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6151 61.51%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8996 89.96%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8505 85.05%
P-glycoprotein inhibitior + 0.7508 75.08%
P-glycoprotein substrate + 0.7599 75.99%
CYP3A4 substrate + 0.5137 51.37%
CYP2C9 substrate + 0.6085 60.85%
CYP2D6 substrate - 0.8505 85.05%
CYP3A4 inhibition - 0.5197 51.97%
CYP2C9 inhibition - 0.8147 81.47%
CYP2C19 inhibition - 0.6892 68.92%
CYP2D6 inhibition - 0.8910 89.10%
CYP1A2 inhibition - 0.8193 81.93%
CYP2C8 inhibition - 0.6019 60.19%
CYP inhibitory promiscuity - 0.8406 84.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6156 61.56%
Carcinogenicity (trinary) Non-required 0.6756 67.56%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9703 97.03%
Skin irritation - 0.8322 83.22%
Skin corrosion - 0.9526 95.26%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4759 47.59%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8903 89.03%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.6193 61.93%
Acute Oral Toxicity (c) III 0.6151 61.51%
Estrogen receptor binding + 0.6534 65.34%
Androgen receptor binding + 0.6760 67.60%
Thyroid receptor binding + 0.5921 59.21%
Glucocorticoid receptor binding + 0.7373 73.73%
Aromatase binding + 0.5239 52.39%
PPAR gamma + 0.7620 76.20%
Honey bee toxicity - 0.9055 90.55%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9922 99.22%

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 99.66% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.09% 96.09%
CHEMBL4072 P07858 Cathepsin B 96.65% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.45% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.11% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 93.04% 90.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 91.81% 90.24%
CHEMBL3308 P55212 Caspase-6 91.63% 97.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.46% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 91.02% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.72% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 89.65% 90.20%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.87% 100.00%
CHEMBL4208 P20618 Proteasome component C5 87.76% 90.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.80% 89.34%
CHEMBL2535 P11166 Glucose transporter 85.07% 98.75%
CHEMBL2514 O95665 Neurotensin receptor 2 84.94% 100.00%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 83.99% 95.48%
CHEMBL5847 P52895 Aldo-keto reductase family 1 member C2 81.54% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.13% 97.36%

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 139584649
LOTUS LTS0231418
wikiData Q77373217