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(2S,8S,11S,12R,15R,22S,25R)-15-benzyl-12-methyl-8,22-di(propan-2-yl)-13-oxa-20,27-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-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

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Internal ID 0eba0f18-a6ca-431f-a3fc-23ff057d904d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,8S,11S,12R,15R,22S,25R)-15-benzyl-12-methyl-8,22-di(propan-2-yl)-13-oxa-20,27-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H43N7O5S2/c1-17(2)25-33-37-22(16-48-33)28(42)35-21(14-20-10-7-6-8-11-20)31-40-27(19(5)46-31)30(44)39-26(18(3)4)34(45)41-13-9-12-24(41)32-36-23(15-47-32)29(43)38-25/h6-8,10-11,16-19,21,23-27H,9,12-15H2,1-5H3,(H,35,42)(H,38,43)(H,39,44)/t19-,21-,23+,24+,25+,26+,27+/m1/s1
InChI Key HZAZEDLRNHGRDX-JTGCAEPDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H43N7O5S2
Molecular Weight 693.90 g/mol
Exact Mass 693.27670984 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,8S,11S,12R,15R,22S,25R)-15-benzyl-12-methyl-8,22-di(propan-2-yl)-13-oxa-20,27-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7223 72.23%
Caco-2 - 0.8449 84.49%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4894 48.94%
OATP2B1 inhibitior + 0.5722 57.22%
OATP1B1 inhibitior + 0.8453 84.53%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9022 90.22%
P-glycoprotein inhibitior + 0.7906 79.06%
P-glycoprotein substrate + 0.7712 77.12%
CYP3A4 substrate + 0.6925 69.25%
CYP2C9 substrate - 0.7799 77.99%
CYP2D6 substrate - 0.8560 85.60%
CYP3A4 inhibition + 0.6557 65.57%
CYP2C9 inhibition - 0.7769 77.69%
CYP2C19 inhibition - 0.5549 55.49%
CYP2D6 inhibition - 0.8656 86.56%
CYP1A2 inhibition - 0.7429 74.29%
CYP2C8 inhibition + 0.6592 65.92%
CYP inhibitory promiscuity - 0.7425 74.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6177 61.77%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9382 93.82%
Skin irritation - 0.7702 77.02%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4571 45.71%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5892 58.92%
skin sensitisation - 0.8548 85.48%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8545 85.45%
Acute Oral Toxicity (c) III 0.6229 62.29%
Estrogen receptor binding + 0.7958 79.58%
Androgen receptor binding + 0.7187 71.87%
Thyroid receptor binding + 0.5681 56.81%
Glucocorticoid receptor binding + 0.6363 63.63%
Aromatase binding + 0.6217 62.17%
PPAR gamma + 0.7769 77.69%
Honey bee toxicity - 0.7590 75.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8987 89.87%

Targets

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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 99.27% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.88% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.60% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.28% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.41% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.63% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.81% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.41% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.79% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 90.86% 92.97%
CHEMBL221 P23219 Cyclooxygenase-1 90.18% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.20% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.64% 99.18%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.83% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.54% 95.89%
CHEMBL3384 Q16512 Protein kinase N1 85.53% 80.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.30% 82.38%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.30% 98.33%
CHEMBL4447 Q9Y337 Kallikrein 5 84.41% 87.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.70% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.82% 97.53%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.53% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 81.42% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.76% 97.09%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 80.76% 92.17%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.51% 88.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10417263
LOTUS LTS0114696
wikiData Q105035582