PlantaeDB Logo
Login Sign-up

Ansatrienin A3

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 3fc4042c-d79f-4600-bd9e-a095dddfdf04
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(5S,6E,8E,10Z,13S,14S,15S,16E)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] (2R)-2-(3-methylbutanoylamino)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H46N2O8/c1-21(2)17-30(38)35-24(5)34(42)44-29-16-11-9-7-8-10-15-27(43-6)20-31(39)36-28-19-26(37)18-25(33(28)41)14-12-13-22(3)32(40)23(29)4/h7-11,13,15,18-19,21,23-24,27,29,32,40H,12,14,16-17,20H2,1-6H3,(H,35,38)(H,36,39)/b8-7+,11-9-,15-10+,22-13+/t23-,24-,27-,29+,32-/m1/s1
InChI Key JBNJKAJZJDHYFN-ZRGMXXQJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H46N2O8
Molecular Weight 610.70 g/mol
Exact Mass 610.32541643 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

Top
RefChem:915932
L-Alanine, N-(3-methyl-1-oxobutyl)-, 11-ester with ansatrienol A
((6E,8E,10E,16Z)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo(18.3.1)tetracosa-1(23),6,8,10,16,20-hexaen-13-yl) 2-(3-methylbutanoylamino)propanoate
85819-31-4
CHEBI:223088
[(5S,6E,8E,10Z,13S,14S,15S,16E)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] (2R)-2-(3-methylbutanoylamino)propanoate

2D Structure

Top
2D Structure of Ansatrienin A3

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9128 91.28%
Caco-2 - 0.8058 80.58%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6837 68.37%
OATP2B1 inhibitior + 0.5771 57.71%
OATP1B1 inhibitior + 0.8286 82.86%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7072 70.72%
BSEP inhibitior + 0.9246 92.46%
P-glycoprotein inhibitior + 0.8321 83.21%
P-glycoprotein substrate + 0.7917 79.17%
CYP3A4 substrate + 0.7166 71.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition - 0.7823 78.23%
CYP2C9 inhibition - 0.7916 79.16%
CYP2C19 inhibition - 0.7843 78.43%
CYP2D6 inhibition - 0.9257 92.57%
CYP1A2 inhibition - 0.8604 86.04%
CYP2C8 inhibition + 0.6378 63.78%
CYP inhibitory promiscuity - 0.8586 85.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5687 56.87%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9439 94.39%
Skin irritation - 0.7588 75.88%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7613 76.13%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation - 0.8667 86.67%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5949 59.49%
Acute Oral Toxicity (c) III 0.6325 63.25%
Estrogen receptor binding + 0.7534 75.34%
Androgen receptor binding + 0.7623 76.23%
Thyroid receptor binding + 0.5279 52.79%
Glucocorticoid receptor binding + 0.7879 78.79%
Aromatase binding + 0.5230 52.30%
PPAR gamma + 0.7595 75.95%
Honey bee toxicity - 0.6817 68.17%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.4101 41.01%

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 98.99% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.47% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.30% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 96.43% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.54% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.32% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.24% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.24% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.17% 96.47%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.02% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 88.89% 91.19%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.77% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.94% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.61% 90.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.06% 97.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.08% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.85% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.25% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.12% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.86% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.38% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.67% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.62% 94.33%

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 139589057
LOTUS LTS0274108
wikiData Q105124457