PlantaeDB Logo
Login Sign-up

[1-[21-Acetamido-18-benzyl-3-(1-methoxyethyl)-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] 3-hydroxy-4-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoate

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 75a0f8e3-6177-4d47-b792-b3fcdb67c472
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [1-[21-acetamido-18-benzyl-3-(1-methoxyethyl)-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] 3-hydroxy-4-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H71N7O15S/c1-23(2)38(57)35(50-33(56)22-70-15)46(64)69-39(24(3)4)36-44(62)54(13)37(29(9)66-14)47(65)67-28(8)34(49-30(10)55)45(63)68-32(21-31-19-17-16-18-20-31)43(61)53(12)26(6)40(58)48-25(5)42(60)52(11)27(7)41(59)51-36/h16-20,23-25,27-29,32,34-39,57H,6,21-22H2,1-5,7-15H3,(H,48,58)(H,49,55)(H,50,56)(H,51,59)
InChI Key ORHDNZASJAMTPD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C47H71N7O15S
Molecular Weight 1006.20 g/mol
Exact Mass 1005.47288576 g/mol
Topological Polar Surface Area (TPSA) 311.00 Ų
XlogP 2.70
Atomic LogP (AlogP) -0.31
H-Bond Acceptor 16
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [1-[21-Acetamido-18-benzyl-3-(1-methoxyethyl)-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] 3-hydroxy-4-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5939 59.39%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4560 45.60%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.7895 78.95%
OATP1B3 inhibitior + 0.9159 91.59%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9045 90.45%
P-glycoprotein inhibitior + 0.7532 75.32%
P-glycoprotein substrate + 0.8459 84.59%
CYP3A4 substrate + 0.7337 73.37%
CYP2C9 substrate - 0.6036 60.36%
CYP2D6 substrate - 0.8597 85.97%
CYP3A4 inhibition - 0.5517 55.17%
CYP2C9 inhibition - 0.8397 83.97%
CYP2C19 inhibition - 0.8215 82.15%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.8728 87.28%
CYP2C8 inhibition + 0.7833 78.33%
CYP inhibitory promiscuity - 0.9816 98.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5815 58.15%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9023 90.23%
Skin irritation - 0.7739 77.39%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4238 42.38%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5096 50.96%
skin sensitisation - 0.8422 84.22%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.7334 73.34%
Acute Oral Toxicity (c) III 0.6426 64.26%
Estrogen receptor binding + 0.7885 78.85%
Androgen receptor binding + 0.7407 74.07%
Thyroid receptor binding + 0.6238 62.38%
Glucocorticoid receptor binding + 0.7403 74.03%
Aromatase binding + 0.6318 63.18%
PPAR gamma + 0.7707 77.07%
Honey bee toxicity - 0.6452 64.52%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8540 85.40%

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 99.80% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.59% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.94% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.15% 95.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 91.56% 89.67%
CHEMBL3837 P07711 Cathepsin L 91.55% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.83% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.68% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.41% 97.14%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.25% 97.31%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.68% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.31% 90.08%
CHEMBL4072 P07858 Cathepsin B 85.99% 93.67%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.08% 89.50%
CHEMBL3891 P07384 Calpain 1 83.06% 93.04%
CHEMBL5028 O14672 ADAM10 82.85% 97.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.66% 97.64%
CHEMBL3401 O75469 Pregnane X receptor 82.24% 94.73%
CHEMBL1949 P62937 Cyclophilin A 81.86% 98.57%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.70% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.66% 94.45%

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 85112262
LOTUS LTS0066341
wikiData Q104193665