PlantaeDB Logo
Login Sign-up

Asperphenin A

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

Top
Internal ID 42419c8c-a4cd-4984-b3ab-6bdc9b3dc652
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(3R)-1-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-5-methyl-1-oxohexan-3-yl]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H61N5O11/c1-5-6-7-8-9-10-11-13-27(48)22-37(55)46-30(23-36(44)54)42(58)47-29(16-17-35(43)53)41(57)45-26(18-24(2)3)21-33(51)28-19-25(4)20-34(52)38(28)40(56)39-31(49)14-12-15-32(39)50/h12,14-15,19-20,24,26-27,29-30,48-50,52H,5-11,13,16-18,21-23H2,1-4H3,(H2,43,53)(H2,44,54)(H,45,57)(H,46,55)(H,47,58)/t26-,27-,29+,30+/m1/s1
InChI Key FETSGBKTQVYEAV-BETQZWDCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H61N5O11
Molecular Weight 812.00 g/mol
Exact Mass 811.43675778 g/mol
Topological Polar Surface Area (TPSA) 289.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.45
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 27

Synonyms

Top
SCHEMBL19389360

2D Structure

Top
2D Structure of Asperphenin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9628 96.28%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8183 81.83%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8566 85.66%
OATP1B3 inhibitior + 0.9111 91.11%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9251 92.51%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.8435 84.35%
CYP3A4 substrate + 0.6702 67.02%
CYP2C9 substrate - 0.8119 81.19%
CYP2D6 substrate - 0.8373 83.73%
CYP3A4 inhibition + 0.6573 65.73%
CYP2C9 inhibition - 0.8241 82.41%
CYP2C19 inhibition - 0.6483 64.83%
CYP2D6 inhibition - 0.8363 83.63%
CYP1A2 inhibition - 0.8109 81.09%
CYP2C8 inhibition + 0.6583 65.83%
CYP inhibitory promiscuity - 0.7901 79.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8811 88.11%
Carcinogenicity (trinary) Non-required 0.6997 69.97%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9068 90.68%
Skin irritation - 0.8148 81.48%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4660 46.60%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5074 50.74%
skin sensitisation - 0.8868 88.68%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.5770 57.70%
Acute Oral Toxicity (c) III 0.7172 71.72%
Estrogen receptor binding + 0.8116 81.16%
Androgen receptor binding + 0.7472 74.72%
Thyroid receptor binding + 0.5243 52.43%
Glucocorticoid receptor binding + 0.6344 63.44%
Aromatase binding + 0.6192 61.92%
PPAR gamma + 0.7144 71.44%
Honey bee toxicity - 0.8465 84.65%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9886 98.86%

Targets

Top

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%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.91% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 97.57% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.47% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.41% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 96.40% 90.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.95% 97.23%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.90% 92.08%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.20% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 92.40% 90.20%
CHEMBL3401 O75469 Pregnane X receptor 92.25% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.55% 97.21%
CHEMBL230 P35354 Cyclooxygenase-2 91.27% 89.63%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.20% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.17% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.99% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.93% 96.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.10% 94.80%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.61% 92.88%
CHEMBL2514 O95665 Neurotensin receptor 2 86.68% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.46% 91.24%
CHEMBL2535 P11166 Glucose transporter 86.45% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.13% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.86% 93.03%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.15% 92.29%
CHEMBL340 P08684 Cytochrome P450 3A4 84.76% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 84.65% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.52% 97.29%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.89% 91.81%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.57% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.96% 100.00%
CHEMBL4444 P04070 Vitamin K-dependent protein C 81.03% 93.89%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.73% 83.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.32% 99.23%

Plants that contains it

Top
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

Top
PubChem 130458176
LOTUS LTS0203087
wikiData Q104994191