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9,21,31-Tribenzyl-2,10,19,24,25,32-hexamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone

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 20d185ed-325f-44cf-8238-ce15d19f97f5
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 9,21,31-tribenzyl-2,10,19,24,25,32-hexamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
SMILES (Canonical) CC1C(NC(=O)C(NC(=O)C(N(C(=O)C2CSC(=N2)C(NC(=O)C3CSC(=N3)C(N(C(=O)C4CCCN4C(=O)C(N(C(=O)C(OC1=O)CC5=CC=CC=C5)C)C(C)C)C)CC6=CC=CC=C6)C)C)CC7=CC=CC=C7)C(C)C)C
SMILES (Isomeric) CC1C(NC(=O)C(NC(=O)C(N(C(=O)C2CSC(=N2)C(NC(=O)C3CSC(=N3)C(N(C(=O)C4CCCN4C(=O)C(N(C(=O)C(OC1=O)CC5=CC=CC=C5)C)C(C)C)C)CC6=CC=CC=C6)C)C)CC7=CC=CC=C7)C(C)C)C
InChI InChI=1S/C59H77N9O9S2/c1-34(2)48-52(71)60-37(6)36(5)59(76)77-47(31-41-25-18-13-19-26-41)57(74)67(10)49(35(3)4)58(75)68-28-20-27-44(68)56(73)66(9)46(30-40-23-16-12-17-24-40)54-62-42(32-79-54)50(69)61-38(7)53-63-43(33-78-53)55(72)65(8)45(51(70)64-48)29-39-21-14-11-15-22-39/h11-19,21-26,34-38,42-49H,20,27-33H2,1-10H3,(H,60,71)(H,61,69)(H,64,70)
InChI Key ULECEIQKIPOQCI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H77N9O9S2
Molecular Weight 1120.40 g/mol
Exact Mass 1119.52856741 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 4.58
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9,21,31-Tribenzyl-2,10,19,24,25,32-hexamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8376 83.76%
Caco-2 - 0.8615 86.15%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4169 41.69%
OATP2B1 inhibitior - 0.8532 85.32%
OATP1B1 inhibitior + 0.8419 84.19%
OATP1B3 inhibitior + 0.9220 92.20%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9374 93.74%
P-glycoprotein inhibitior + 0.7526 75.26%
P-glycoprotein substrate + 0.8151 81.51%
CYP3A4 substrate + 0.7058 70.58%
CYP2C9 substrate - 0.5814 58.14%
CYP2D6 substrate - 0.8149 81.49%
CYP3A4 inhibition - 0.7969 79.69%
CYP2C9 inhibition - 0.6524 65.24%
CYP2C19 inhibition - 0.5938 59.38%
CYP2D6 inhibition - 0.8660 86.60%
CYP1A2 inhibition - 0.8513 85.13%
CYP2C8 inhibition + 0.6692 66.92%
CYP inhibitory promiscuity - 0.8561 85.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6251 62.51%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.7716 77.16%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7259 72.59%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6677 66.77%
skin sensitisation - 0.8520 85.20%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8731 87.31%
Acute Oral Toxicity (c) III 0.6266 62.66%
Estrogen receptor binding + 0.7807 78.07%
Androgen receptor binding + 0.7468 74.68%
Thyroid receptor binding + 0.6691 66.91%
Glucocorticoid receptor binding + 0.7583 75.83%
Aromatase binding + 0.6240 62.40%
PPAR gamma + 0.8096 80.96%
Honey bee toxicity - 0.7613 76.13%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9764 97.64%

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 99.58% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.23% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.33% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.95% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.18% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.78% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.70% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.56% 97.25%
CHEMBL1978 P11511 Cytochrome P450 19A1 92.35% 91.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.61% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.27% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 90.51% 97.05%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.48% 96.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.20% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 87.37% 92.97%
CHEMBL1949 P62937 Cyclophilin A 87.26% 98.57%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.01% 99.23%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.88% 99.18%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.14% 82.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.90% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.34% 93.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.39% 88.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.80% 94.66%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 81.67% 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 76046574
LOTUS LTS0139198
wikiData Q104198332