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Ahpatinin 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 817d48bb-c3d6-48c2-bf41-fe016063d58c
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-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoylamino]-6-methylheptanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H65N5O9/c1-12-13-14-28(43)39-31(21(6)7)35(48)40-32(22(8)9)34(47)38-24(15-19(2)3)26(41)17-29(44)36-23(10)33(46)37-25(16-20(4)5)27(42)18-30(45)49-11/h19-27,31-32,41-42H,12-18H2,1-11H3,(H,36,44)(H,37,46)(H,38,47)(H,39,43)(H,40,48)
InChI Key FQFFKJZVNXOZQV-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H65N5O9
Molecular Weight 699.90 g/mol
Exact Mass 699.47822867 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 1.70
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ahpatinin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5893 58.93%
Caco-2 - 0.8571 85.71%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 0.7097 70.97%
OATP1B1 inhibitior + 0.8932 89.32%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior - 0.5530 55.30%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.7349 73.49%
CYP3A4 substrate + 0.6039 60.39%
CYP2C9 substrate - 0.7874 78.74%
CYP2D6 substrate - 0.8451 84.51%
CYP3A4 inhibition - 0.7179 71.79%
CYP2C9 inhibition - 0.7966 79.66%
CYP2C19 inhibition - 0.8374 83.74%
CYP2D6 inhibition - 0.9098 90.98%
CYP1A2 inhibition - 0.8512 85.12%
CYP2C8 inhibition - 0.7785 77.85%
CYP inhibitory promiscuity - 0.8880 88.80%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6780 67.80%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9090 90.90%
Skin irritation - 0.8575 85.75%
Skin corrosion - 0.9601 96.01%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5183 51.83%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5551 55.51%
skin sensitisation - 0.9157 91.57%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity - 0.6525 65.25%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity + 0.7335 73.35%
Acute Oral Toxicity (c) III 0.7359 73.59%
Estrogen receptor binding + 0.7867 78.67%
Androgen receptor binding + 0.5538 55.38%
Thyroid receptor binding + 0.5297 52.97%
Glucocorticoid receptor binding + 0.6888 68.88%
Aromatase binding + 0.6986 69.86%
PPAR gamma - 0.5564 55.64%
Honey bee toxicity - 0.9264 92.64%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.4071 40.71%

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 99.76% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.94% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 96.84% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.54% 93.56%
CHEMBL3776 Q14790 Caspase-8 94.27% 97.06%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.98% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.15% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 92.87% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.32% 97.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.92% 97.21%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.16% 98.05%
CHEMBL230 P35354 Cyclooxygenase-2 90.95% 89.63%
CHEMBL221 P23219 Cyclooxygenase-1 90.77% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.77% 91.11%
CHEMBL3308 P55212 Caspase-6 90.08% 97.56%
CHEMBL3468 P55210 Caspase-7 89.06% 95.68%
CHEMBL283 P08254 Matrix metalloproteinase 3 88.83% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.93% 92.86%
CHEMBL332 P03956 Matrix metalloproteinase-1 87.51% 94.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.16% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.94% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.43% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.87% 96.47%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.13% 94.66%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.88% 89.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.44% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.44% 95.71%
CHEMBL2885 P07451 Carbonic anhydrase III 84.31% 87.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.44% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.33% 96.90%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.61% 89.50%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 82.05% 96.67%
CHEMBL2535 P11166 Glucose transporter 81.76% 98.75%
CHEMBL2973 O75116 Rho-associated protein kinase 2 81.52% 96.73%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.11% 97.23%
CHEMBL1907 P15144 Aminopeptidase N 80.72% 93.31%
CHEMBL256 P0DMS8 Adenosine A3 receptor 80.50% 95.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139589302
LOTUS LTS0037918
wikiData Q104999612