PlantaeDB Logo
Login Sign-up

8-Benzyl-22-butan-2-yl-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone

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 fee54469-bb63-4317-aa7d-c9a5fa6e7019
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 8-benzyl-22-butan-2-yl-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H39N7O5S2/c1-5-17(2)25-32-37-22(16-47-32)27(41)34-18(3)31-36-23(15-46-31)28(42)35-21(14-20-10-7-6-8-11-20)33(44)40-13-9-12-24(40)30-39-26(19(4)45-30)29(43)38-25/h6-8,10-11,15-19,21,24-26H,5,9,12-14H2,1-4H3,(H,34,41)(H,35,42)(H,38,43)
InChI Key QMJCCXDXQJABCW-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H39N7O5S2
Molecular Weight 677.80 g/mol
Exact Mass 677.24540972 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
(2S,8S,15R,22S,25S,26R)-8-Benzyl-22-[(2S)-butan-2-yl]-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone
8-benzyl-22-butan-2-yl-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone

2D Structure

Top
2D Structure of 8-Benzyl-22-butan-2-yl-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8239 82.39%
Caco-2 - 0.8359 83.59%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4203 42.03%
OATP2B1 inhibitior + 0.5777 57.77%
OATP1B1 inhibitior + 0.8417 84.17%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9568 95.68%
P-glycoprotein inhibitior + 0.8153 81.53%
P-glycoprotein substrate + 0.7531 75.31%
CYP3A4 substrate + 0.6746 67.46%
CYP2C9 substrate - 0.7773 77.73%
CYP2D6 substrate - 0.8570 85.70%
CYP3A4 inhibition + 0.6790 67.90%
CYP2C9 inhibition - 0.7440 74.40%
CYP2C19 inhibition - 0.6379 63.79%
CYP2D6 inhibition - 0.8440 84.40%
CYP1A2 inhibition - 0.7515 75.15%
CYP2C8 inhibition + 0.6412 64.12%
CYP inhibitory promiscuity - 0.7683 76.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6241 62.41%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9406 94.06%
Skin irritation - 0.7722 77.22%
Skin corrosion - 0.9251 92.51%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7424 74.24%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5091 50.91%
skin sensitisation - 0.8558 85.58%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5812 58.12%
Acute Oral Toxicity (c) III 0.6281 62.81%
Estrogen receptor binding + 0.7746 77.46%
Androgen receptor binding + 0.7391 73.91%
Thyroid receptor binding + 0.6006 60.06%
Glucocorticoid receptor binding + 0.6675 66.75%
Aromatase binding + 0.5808 58.08%
PPAR gamma + 0.7303 73.03%
Honey bee toxicity - 0.7744 77.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9543 95.43%

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 99.60% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.22% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.17% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.78% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.90% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.83% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 90.70% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.69% 99.23%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.42% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.65% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.95% 93.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.07% 99.18%
CHEMBL3524 P56524 Histone deacetylase 4 83.86% 92.97%
CHEMBL3384 Q16512 Protein kinase N1 83.42% 80.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.05% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.64% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 82.30% 94.73%
CHEMBL4447 Q9Y337 Kallikrein 5 82.05% 87.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.74% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.56% 98.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.32% 95.50%

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 126499
LOTUS LTS0266493
wikiData Q105224010