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(2S,8S,15S,22S,26R)-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),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 8075b70b-29ab-493a-b00d-0951168202e6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,8S,15S,22S,26R)-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),21(29)-tetraene-7,10,17,24-tetrone
SMILES (Canonical) CCC(C)C1C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C(=O)N4CCCC4C5=NC(C(O5)C)C(=O)N1)CC6=CC=CC=C6)C
SMILES (Isomeric) CCC(C)[C@H]1C2=NC(CS2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N4CCC[C@H]4C5=NC([C@H](O5)C)C(=O)N1)CC6=CC=CC=C6)C
InChI InChI=1S/C33H41N7O5S2/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/h6-8,10-11,15,17-19,21-22,24-26H,5,9,12-14,16H2,1-4H3,(H,34,41)(H,35,42)(H,38,43)/t17?,18-,19+,21-,22?,24-,25-,26?/m0/s1
InChI Key MXZCBFXSFNFJTR-CHSPPEIKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H41N7O5S2
Molecular Weight 679.90 g/mol
Exact Mass 679.26105978 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.90
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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NSC692977
NSC-692977

2D Structure

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2D Structure of (2S,8S,15S,22S,26R)-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),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 + 0.8107 81.07%
Caco-2 - 0.8428 84.28%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.4264 42.64%
OATP2B1 inhibitior + 0.7140 71.40%
OATP1B1 inhibitior + 0.8324 83.24%
OATP1B3 inhibitior + 0.9295 92.95%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9328 93.28%
P-glycoprotein inhibitior + 0.7988 79.88%
P-glycoprotein substrate + 0.7836 78.36%
CYP3A4 substrate + 0.6975 69.75%
CYP2C9 substrate - 0.7799 77.99%
CYP2D6 substrate - 0.8560 85.60%
CYP3A4 inhibition + 0.7433 74.33%
CYP2C9 inhibition - 0.7439 74.39%
CYP2C19 inhibition - 0.6053 60.53%
CYP2D6 inhibition - 0.8336 83.36%
CYP1A2 inhibition - 0.7435 74.35%
CYP2C8 inhibition + 0.6967 69.67%
CYP inhibitory promiscuity - 0.7571 75.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6094 60.94%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9425 94.25%
Skin irritation - 0.7704 77.04%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3727 37.27%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5517 55.17%
skin sensitisation - 0.8597 85.97%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7772 77.72%
Acute Oral Toxicity (c) III 0.6247 62.47%
Estrogen receptor binding + 0.7501 75.01%
Androgen receptor binding + 0.7387 73.87%
Thyroid receptor binding + 0.5729 57.29%
Glucocorticoid receptor binding + 0.6519 65.19%
Aromatase binding + 0.6021 60.21%
PPAR gamma + 0.7152 71.52%
Honey bee toxicity - 0.7334 73.34%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9418 94.18%

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 99.50% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.13% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 95.88% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.72% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.99% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.42% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.36% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.09% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.98% 99.23%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.98% 99.18%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.74% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.37% 82.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.19% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.52% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.04% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 83.93% 92.97%
CHEMBL3401 O75469 Pregnane X receptor 83.25% 94.73%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 82.84% 92.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.74% 97.09%
CHEMBL3384 Q16512 Protein kinase N1 82.08% 80.71%
CHEMBL4447 Q9Y337 Kallikrein 5 81.93% 87.50%
CHEMBL1978 P11511 Cytochrome P450 19A1 81.91% 91.76%
CHEMBL1949 P62937 Cyclophilin A 81.37% 98.57%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.03% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.21% 98.33%

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 392478
LOTUS LTS0178546
wikiData Q105174707