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(1R,4R,5S,8R,15R,18S,21R)-21-benzyl-8-[(2R)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4-methyl-3-oxa-10,23,29,30-tetrathia-7,14,17,20,27,32,33,34-octazapentacyclo[13.12.4.12,5.19,12.122,25]tetratriaconta-2(34),9(33),11,22(32),24-pentaene-6,13,16,19,26-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 65145413-9747-457d-a915-a400b0e0e742
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (1R,4R,5S,8R,15R,18S,21R)-21-benzyl-8-[(2R)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4-methyl-3-oxa-10,23,29,30-tetrathia-7,14,17,20,27,32,33,34-octazapentacyclo[13.12.4.12,5.19,12.122,25]tetratriaconta-2(34),9(33),11,22(32),24-pentaene-6,13,16,19,26-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H42N8O7S4/c1-5-16(2)25-35-40-22(13-52-35)28(45)37-23-14-53-54-15-24(33-43-27(18(4)50-33)32(49)41-25)38-29(46)21-12-51-34(39-21)20(11-19-9-7-6-8-10-19)36-31(48)26(17(3)44)42-30(23)47/h6-10,12-13,16-18,20,23-27,44H,5,11,14-15H2,1-4H3,(H,36,48)(H,37,45)(H,38,46)(H,41,49)(H,42,47)/t16-,17-,18-,20-,23+,24+,25-,26+,27+/m1/s1
InChI Key ABHRBGGUMLRXIK-NLUXLWHWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H42N8O7S4
Molecular Weight 815.00 g/mol
Exact Mass 814.20593040 g/mol
Topological Polar Surface Area (TPSA) 320.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.56
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4R,5S,8R,15R,18S,21R)-21-benzyl-8-[(2R)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4-methyl-3-oxa-10,23,29,30-tetrathia-7,14,17,20,27,32,33,34-octazapentacyclo[13.12.4.12,5.19,12.122,25]tetratriaconta-2(34),9(33),11,22(32),24-pentaene-6,13,16,19,26-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7750 77.50%
Caco-2 - 0.8737 87.37%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4365 43.65%
OATP2B1 inhibitior + 0.5623 56.23%
OATP1B1 inhibitior + 0.8588 85.88%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9424 94.24%
P-glycoprotein inhibitior + 0.7573 75.73%
P-glycoprotein substrate + 0.7324 73.24%
CYP3A4 substrate + 0.6613 66.13%
CYP2C9 substrate - 0.5998 59.98%
CYP2D6 substrate - 0.8423 84.23%
CYP3A4 inhibition - 0.7078 70.78%
CYP2C9 inhibition - 0.7468 74.68%
CYP2C19 inhibition - 0.7019 70.19%
CYP2D6 inhibition - 0.8839 88.39%
CYP1A2 inhibition - 0.6966 69.66%
CYP2C8 inhibition + 0.6702 67.02%
CYP inhibitory promiscuity - 0.8985 89.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.6181 61.81%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9194 91.94%
Skin irritation - 0.7651 76.51%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6674 66.74%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8260 82.60%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7034 70.34%
Nephrotoxicity - 0.7661 76.61%
Acute Oral Toxicity (c) III 0.5828 58.28%
Estrogen receptor binding + 0.7921 79.21%
Androgen receptor binding + 0.7462 74.62%
Thyroid receptor binding + 0.5735 57.35%
Glucocorticoid receptor binding + 0.6825 68.25%
Aromatase binding + 0.6189 61.89%
PPAR gamma + 0.7598 75.98%
Honey bee toxicity - 0.7597 75.97%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9299 92.99%

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 98.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.53% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.53% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.26% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.23% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.16% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.63% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.60% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 89.61% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 89.23% 95.93%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.46% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 84.73% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.68% 92.62%
CHEMBL4447 Q9Y337 Kallikrein 5 84.63% 87.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.29% 94.00%
CHEMBL4071 P08311 Cathepsin G 82.67% 94.64%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.09% 96.90%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.92% 91.11%
CHEMBL4072 P07858 Cathepsin B 80.76% 93.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.16% 97.33%

Plants that contains it

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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.
Garcinia scortechinii

Cross-Links

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PubChem 163103311
LOTUS LTS0043768
wikiData Q105185287