PlantaeDB Logo
Login Sign-up

Taxlllaid 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

Top
Internal ID 0817b996-d3e8-4987-a834-5e9ac78ade1a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide
SMILES (Canonical) CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)C)NC(=O)CC(C)C
SMILES (Isomeric) C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)C)NC(=O)CC(C)C
InChI InChI=1S/C39H69N7O9/c1-19(2)14-27-34(49)41-25(12)39(54)55-26(13)32(46-31(47)18-23(9)10)38(53)40-24(11)33(48)42-28(15-20(3)4)35(50)44-30(17-22(7)8)37(52)45-29(16-21(5)6)36(51)43-27/h19-30,32H,14-18H2,1-13H3,(H,40,53)(H,41,49)(H,42,48)(H,43,51)(H,44,50)(H,45,52)(H,46,47)/t24-,25-,26+,27-,28-,29+,30+,32-/m0/s1
InChI Key AIBWGBNSFDFQAI-WWLWFITCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C39H69N7O9
Molecular Weight 780.00 g/mol
Exact Mass 779.51567680 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 1.60
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

Top
CHEBI:220073
3-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]butanamide

2D Structure

Top
2D Structure of Taxlllaid E

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7896 78.96%
Caco-2 - 0.8413 84.13%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.4909 49.09%
OATP2B1 inhibitior - 0.7121 71.21%
OATP1B1 inhibitior + 0.8266 82.66%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9068 90.68%
BSEP inhibitior + 0.6881 68.81%
P-glycoprotein inhibitior + 0.7484 74.84%
P-glycoprotein substrate + 0.6482 64.82%
CYP3A4 substrate + 0.5225 52.25%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.8640 86.40%
CYP3A4 inhibition - 0.8851 88.51%
CYP2C9 inhibition - 0.9368 93.68%
CYP2C19 inhibition - 0.9214 92.14%
CYP2D6 inhibition - 0.9493 94.93%
CYP1A2 inhibition - 0.9461 94.61%
CYP2C8 inhibition - 0.8787 87.87%
CYP inhibitory promiscuity - 0.9845 98.45%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6476 64.76%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.8057 80.57%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.5937 59.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4365 43.65%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.7302 73.02%
skin sensitisation - 0.8840 88.40%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.6597 65.97%
Acute Oral Toxicity (c) III 0.5527 55.27%
Estrogen receptor binding + 0.7302 73.02%
Androgen receptor binding + 0.6502 65.02%
Thyroid receptor binding + 0.5842 58.42%
Glucocorticoid receptor binding + 0.7137 71.37%
Aromatase binding + 0.6870 68.70%
PPAR gamma + 0.6556 65.56%
Honey bee toxicity - 0.8913 89.13%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.7432 74.32%

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 94.46% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.57% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.98% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.14% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 86.33% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.03% 94.80%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.24% 96.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.90% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.86% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.62% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.36% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.19% 90.08%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.71% 98.05%

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 122205190
LOTUS LTS0039307
wikiData Q77504095