PlantaeDB Logo
Login Sign-up

(2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone

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 f8ca9cb6-54c1-45a6-a459-0f27f84db73d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone
SMILES (Canonical) CCC(C)C1C2=NC(=CS2)C(=O)NC(C(=O)N3CCCC3C(=O)NC(C4=NC(=CS4)C(=O)NC(C5=NC(CS5)C(=O)N1)CC6=CC=CC=C6)C(C)C)C(C)C
SMILES (Isomeric) CC[C@H](C)[C@@H]1C2=NC(=CS2)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C5=N[C@@H](CS5)C(=O)N1)CC6=CC=CC=C6)C(C)C)C(C)C
InChI InChI=1S/C39H50N8O5S3/c1-7-22(6)31-38-43-27(19-55-38)33(49)45-30(21(4)5)39(52)47-15-11-14-28(47)35(51)44-29(20(2)3)37-42-25(18-54-37)32(48)40-24(16-23-12-9-8-10-13-23)36-41-26(17-53-36)34(50)46-31/h8-10,12-13,18-22,24,26,28-31H,7,11,14-17H2,1-6H3,(H,40,48)(H,44,51)(H,45,49)(H,46,50)/t22-,24-,26-,28-,29-,30-,31+/m0/s1
InChI Key RGYATJKXBBMJQJ-WBJJILBUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H50N8O5S3
Molecular Weight 807.10 g/mol
Exact Mass 806.30663025 g/mol
Topological Polar Surface Area (TPSA) 257.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.93
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8772 87.72%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4009 40.09%
OATP2B1 inhibitior + 0.5653 56.53%
OATP1B1 inhibitior + 0.8501 85.01%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9033 90.33%
P-glycoprotein inhibitior + 0.7764 77.64%
P-glycoprotein substrate + 0.7787 77.87%
CYP3A4 substrate + 0.6811 68.11%
CYP2C9 substrate - 0.5910 59.10%
CYP2D6 substrate - 0.8572 85.72%
CYP3A4 inhibition - 0.6138 61.38%
CYP2C9 inhibition - 0.6897 68.97%
CYP2C19 inhibition - 0.5265 52.65%
CYP2D6 inhibition - 0.8624 86.24%
CYP1A2 inhibition - 0.7870 78.70%
CYP2C8 inhibition + 0.6481 64.81%
CYP inhibitory promiscuity - 0.7730 77.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6476 64.76%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.7635 76.35%
Skin corrosion - 0.9126 91.26%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7237 72.37%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5534 55.34%
skin sensitisation - 0.8536 85.36%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7295 72.95%
Acute Oral Toxicity (c) III 0.6505 65.05%
Estrogen receptor binding + 0.7942 79.42%
Androgen receptor binding + 0.7177 71.77%
Thyroid receptor binding + 0.5857 58.57%
Glucocorticoid receptor binding + 0.6434 64.34%
Aromatase binding + 0.6428 64.28%
PPAR gamma + 0.7500 75.00%
Honey bee toxicity - 0.7952 79.52%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9695 96.95%

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 99.61% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.76% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.29% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.11% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.28% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.15% 85.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.27% 82.38%
CHEMBL3524 P56524 Histone deacetylase 4 92.82% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.31% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.22% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.05% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.51% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.32% 97.09%
CHEMBL1978 P11511 Cytochrome P450 19A1 89.52% 91.76%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.92% 99.18%
CHEMBL3202 P48147 Prolyl endopeptidase 88.89% 90.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.67% 99.23%
CHEMBL4447 Q9Y337 Kallikrein 5 88.30% 87.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.64% 82.69%
CHEMBL261 P00915 Carbonic anhydrase I 85.04% 96.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.87% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.33% 98.33%
CHEMBL3384 Q16512 Protein kinase N1 82.97% 80.71%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 82.01% 92.17%

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 163195428
LOTUS LTS0209782
wikiData Q105236150