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(4S,7R,8S,11R,18R,21S,24R)-11-benzyl-4,18-bis[(2S)-butan-2-yl]-21-[(1R)-1-hydroxyethyl]-7,24-dimethyl-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-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

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Internal ID ede2f0d2-0009-4b77-989d-9b6d73292c99
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (4S,7R,8S,11R,18R,21S,24R)-11-benzyl-4,18-bis[(2S)-butan-2-yl]-21-[(1R)-1-hydroxyethyl]-7,24-dimethyl-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H50N8O7S2/c1-8-18(3)27-33(50)45-29(21(6)47)34(51)39-20(5)37-41-25(16-54-37)32(49)44-28(19(4)9-2)36-46-30(22(7)53-36)35(52)40-24(15-23-13-11-10-12-14-23)38-42-26(17-55-38)31(48)43-27/h10-14,16-22,24,27-30,47H,8-9,15H2,1-7H3,(H,39,51)(H,40,52)(H,43,48)(H,44,49)(H,45,50)/t18-,19-,20+,21+,22+,24+,27+,28-,29-,30-/m0/s1
InChI Key OOLQVJLHQAJVTB-OUXCARNZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H50N8O7S2
Molecular Weight 795.00 g/mol
Exact Mass 794.32438831 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S,7R,8S,11R,18R,21S,24R)-11-benzyl-4,18-bis[(2S)-butan-2-yl]-21-[(1R)-1-hydroxyethyl]-7,24-dimethyl-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6465 64.65%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4015 40.15%
OATP2B1 inhibitior + 0.7073 70.73%
OATP1B1 inhibitior + 0.8433 84.33%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9546 95.46%
P-glycoprotein inhibitior + 0.7623 76.23%
P-glycoprotein substrate + 0.6853 68.53%
CYP3A4 substrate + 0.6483 64.83%
CYP2C9 substrate - 0.5878 58.78%
CYP2D6 substrate - 0.8542 85.42%
CYP3A4 inhibition - 0.7237 72.37%
CYP2C9 inhibition - 0.7504 75.04%
CYP2C19 inhibition - 0.7558 75.58%
CYP2D6 inhibition - 0.8944 89.44%
CYP1A2 inhibition - 0.7621 76.21%
CYP2C8 inhibition + 0.6471 64.71%
CYP inhibitory promiscuity - 0.7533 75.33%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6220 62.20%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.7744 77.44%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3769 37.69%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8260 82.60%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7434 74.34%
Acute Oral Toxicity (c) III 0.5689 56.89%
Estrogen receptor binding + 0.7736 77.36%
Androgen receptor binding + 0.7431 74.31%
Thyroid receptor binding + 0.6040 60.40%
Glucocorticoid receptor binding + 0.6574 65.74%
Aromatase binding + 0.5972 59.72%
PPAR gamma + 0.7467 74.67%
Honey bee toxicity - 0.7847 78.47%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8148 81.48%

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 98.77% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.41% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.90% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.48% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.47% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 92.23% 94.73%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.76% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.55% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.03% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.84% 99.23%
CHEMBL1949 P62937 Cyclophilin A 88.27% 98.57%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.01% 95.50%
CHEMBL4447 Q9Y337 Kallikrein 5 86.86% 87.50%
CHEMBL255 P29275 Adenosine A2b receptor 85.70% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.73% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.02% 99.17%

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 163105406
LOTUS LTS0272783
wikiData Q105195460