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Ahpatinin E

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 84d4edc9-6d4c-4ad1-8897-c876f016db27
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name methyl 3-hydroxy-4-[2-[[3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoylamino]-5-phenylpentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H63N5O9/c1-21(2)16-27(41-37(50)35(24(7)8)43-38(51)34(23(5)6)42-31(46)17-22(3)4)29(44)19-32(47)39-25(9)36(49)40-28(30(45)20-33(48)52-10)18-26-14-12-11-13-15-26/h11-15,21-25,27-30,34-35,44-45H,16-20H2,1-10H3,(H,39,47)(H,40,49)(H,41,50)(H,42,46)(H,43,51)
InChI Key UIRDINUYOQOXPX-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C38H63N5O9
Molecular Weight 733.90 g/mol
Exact Mass 733.46257860 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.75
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 22

Synonyms

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methyl 3-hydroxy-4-[2-[[3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoylamino]-5-phenylpentanoate
3-Hydroxy-4-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-3-methylbutylidene)amino)-3-methylbutylidene)amino)-3-methylbutylidene)amino)-N-(1-((3-hydroxy-5-methoxy-5-oxo-1-phenylpentan-2-yl)-C-hydroxycarbonimidoyl)ethyl)-6-methylheptanimidate
3-Hydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-N-{1-[(3-hydroxy-5-methoxy-5-oxo-1-phenylpentan-2-yl)-C-hydroxycarbonimidoyl]ethyl}-6-methylheptanimidate
methyl 3-hydroxy-4-(2-((3-hydroxy-6-methyl-4-((3-methyl-2-((3-methyl-2-(3-methylbutanoylamino)butanoyl)amino)butanoyl)amino)heptanoyl)amino)propanoylamino)-5-phenylpentanoate
RefChem:110258
SCHEMBL29884622
CHEBI:224885

2D Structure

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2D Structure of Ahpatinin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7953 79.53%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7731 77.31%
OATP2B1 inhibitior + 0.7200 72.00%
OATP1B1 inhibitior + 0.9068 90.68%
OATP1B3 inhibitior + 0.9239 92.39%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6691 66.91%
P-glycoprotein inhibitior + 0.6293 62.93%
P-glycoprotein substrate + 0.7519 75.19%
CYP3A4 substrate + 0.6184 61.84%
CYP2C9 substrate - 0.7850 78.50%
CYP2D6 substrate - 0.8169 81.69%
CYP3A4 inhibition - 0.6607 66.07%
CYP2C9 inhibition - 0.7539 75.39%
CYP2C19 inhibition - 0.7708 77.08%
CYP2D6 inhibition - 0.8937 89.37%
CYP1A2 inhibition - 0.8690 86.90%
CYP2C8 inhibition - 0.7569 75.69%
CYP inhibitory promiscuity - 0.9436 94.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8611 86.11%
Carcinogenicity (trinary) Non-required 0.6854 68.54%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9151 91.51%
Skin irritation - 0.8628 86.28%
Skin corrosion - 0.9755 97.55%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4623 46.23%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6523 65.23%
skin sensitisation - 0.9140 91.40%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5728 57.28%
Acute Oral Toxicity (c) III 0.7060 70.60%
Estrogen receptor binding + 0.7712 77.12%
Androgen receptor binding + 0.6456 64.56%
Thyroid receptor binding + 0.5423 54.23%
Glucocorticoid receptor binding + 0.6886 68.86%
Aromatase binding + 0.6359 63.59%
PPAR gamma + 0.6048 60.48%
Honey bee toxicity - 0.9079 90.79%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8427 84.27%

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 99.91% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 98.03% 90.17%
CHEMBL1255126 O15151 Protein Mdm4 94.10% 90.20%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.61% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.67% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.56% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.30% 91.11%
CHEMBL2535 P11166 Glucose transporter 91.05% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.95% 95.50%
CHEMBL3308 P55212 Caspase-6 88.76% 97.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.68% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 86.90% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.33% 93.56%
CHEMBL3891 P07384 Calpain 1 84.53% 93.04%
CHEMBL4447 Q9Y337 Kallikrein 5 84.17% 87.50%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 83.30% 92.80%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.97% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 82.89% 94.73%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.54% 89.33%
CHEMBL5028 O14672 ADAM10 80.93% 97.50%
CHEMBL3776 Q14790 Caspase-8 80.77% 97.06%

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 139589301
LOTUS LTS0198699
wikiData Q104403744