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(2S,8S,15R,18R,22R,25S,26R)-8,15-dibenzyl-26-methyl-22-propan-2-yl-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),14(30),21(29)-triene-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 30513824-3c77-458b-b5b8-f243b1a3ab31
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,8S,15R,18R,22R,25S,26R)-8,15-dibenzyl-26-methyl-22-propan-2-yl-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),14(30),21(29)-triene-7,10,17,24-tetrone
SMILES (Canonical) CC1C2C(=O)NC(C3=NC(CS3)C(=O)NC(C4=NC(CS4)C(=O)NC(C(=O)N5CCCC5C(=N2)O1)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C
SMILES (Isomeric) C[C@@H]1[C@H]2C(=O)N[C@@H](C3=N[C@@H](CS3)C(=O)N[C@@H](C4=NC(CS4)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=N2)O1)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C
InChI InChI=1S/C38H45N7O5S2/c1-21(2)30-37-42-28(20-52-37)32(46)39-25(17-23-11-6-4-7-12-23)36-41-27(19-51-36)33(47)40-26(18-24-13-8-5-9-14-24)38(49)45-16-10-15-29(45)35-44-31(22(3)50-35)34(48)43-30/h4-9,11-14,21-22,25-31H,10,15-20H2,1-3H3,(H,39,46)(H,40,47)(H,43,48)/t22-,25-,26+,27?,28+,29+,30-,31+/m1/s1
InChI Key RBBBWKUBQVARPL-XVQQFKSZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H45N7O5S2
Molecular Weight 743.90 g/mol
Exact Mass 743.29235991 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 2.80
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,8S,15R,18R,22R,25S,26R)-8,15-dibenzyl-26-methyl-22-propan-2-yl-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),14(30),21(29)-triene-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 + 0.7203 72.03%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4979 49.79%
OATP2B1 inhibitior + 0.5673 56.73%
OATP1B1 inhibitior + 0.8655 86.55%
OATP1B3 inhibitior + 0.9295 92.95%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9810 98.10%
P-glycoprotein inhibitior + 0.8035 80.35%
P-glycoprotein substrate + 0.7425 74.25%
CYP3A4 substrate + 0.6633 66.33%
CYP2C9 substrate + 0.5814 58.14%
CYP2D6 substrate - 0.8027 80.27%
CYP3A4 inhibition + 0.7002 70.02%
CYP2C9 inhibition - 0.7175 71.75%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8194 81.94%
CYP1A2 inhibition - 0.8520 85.20%
CYP2C8 inhibition + 0.4718 47.18%
CYP inhibitory promiscuity - 0.7561 75.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6094 60.94%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9314 93.14%
Skin irritation - 0.7753 77.53%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4059 40.59%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6069 60.69%
skin sensitisation - 0.8558 85.58%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8364 83.64%
Acute Oral Toxicity (c) III 0.6424 64.24%
Estrogen receptor binding + 0.7926 79.26%
Androgen receptor binding + 0.7130 71.30%
Thyroid receptor binding + 0.5953 59.53%
Glucocorticoid receptor binding + 0.6511 65.11%
Aromatase binding + 0.6302 63.02%
PPAR gamma + 0.7812 78.12%
Honey bee toxicity - 0.8259 82.59%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9605 96.05%

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 99.35% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.73% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.45% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.12% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.68% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.06% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.29% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.17% 82.38%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.96% 99.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.44% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.03% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 85.50% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.75% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.35% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 82.51% 97.05%
CHEMBL3524 P56524 Histone deacetylase 4 82.12% 92.97%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.37% 91.43%

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 102056540
LOTUS LTS0094707
wikiData Q105233024