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(3S,6S,9S,12S,13S,16S,19S)-6-benzyl-7,12,17-trimethyl-13-pent-4-ynyl-3,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

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 a54b73c2-70bf-4f6e-b532-88b2edf490cf
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9S,12S,13S,16S,19S)-6-benzyl-7,12,17-trimethyl-13-pent-4-ynyl-3,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
SMILES (Canonical) CC1C(OC(=O)C(N(C(=O)C2CCCN2C(=O)C(OC(=O)C(N(C(=O)C(NC1=O)C(C)C)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)CCCC#C
SMILES (Isomeric) C[C@H]1[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](NC1=O)C(C)C)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)CCCC#C
InChI InChI=1S/C40H58N4O8/c1-11-12-14-21-31-27(8)35(45)41-32(24(2)3)37(47)42(9)30(23-28-18-15-13-16-19-28)39(49)52-34(26(6)7)38(48)44-22-17-20-29(44)36(46)43(10)33(25(4)5)40(50)51-31/h1,13,15-16,18-19,24-27,29-34H,12,14,17,20-23H2,2-10H3,(H,41,45)/t27-,29-,30-,31-,32-,33-,34-/m0/s1
InChI Key HGDNKULJQQBFCT-UBRBMPCJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58N4O8
Molecular Weight 722.90 g/mol
Exact Mass 722.42546482 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 3.60
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6S,9S,12S,13S,16S,19S)-6-benzyl-7,12,17-trimethyl-13-pent-4-ynyl-3,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5983 59.83%
Caco-2 - 0.8046 80.46%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4456 44.56%
OATP2B1 inhibitior + 0.5768 57.68%
OATP1B1 inhibitior + 0.8356 83.56%
OATP1B3 inhibitior + 0.9209 92.09%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9543 95.43%
P-glycoprotein inhibitior + 0.8112 81.12%
P-glycoprotein substrate + 0.8223 82.23%
CYP3A4 substrate + 0.6951 69.51%
CYP2C9 substrate + 0.5779 57.79%
CYP2D6 substrate - 0.8156 81.56%
CYP3A4 inhibition - 0.8708 87.08%
CYP2C9 inhibition - 0.8298 82.98%
CYP2C19 inhibition - 0.7812 78.12%
CYP2D6 inhibition - 0.9212 92.12%
CYP1A2 inhibition - 0.8503 85.03%
CYP2C8 inhibition + 0.5694 56.94%
CYP inhibitory promiscuity - 0.9281 92.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6422 64.22%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9259 92.59%
Skin irritation - 0.8023 80.23%
Skin corrosion - 0.9226 92.26%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3916 39.16%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6944 69.44%
skin sensitisation - 0.8963 89.63%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7871 78.71%
Acute Oral Toxicity (c) III 0.7196 71.96%
Estrogen receptor binding + 0.7769 77.69%
Androgen receptor binding + 0.6703 67.03%
Thyroid receptor binding + 0.5528 55.28%
Glucocorticoid receptor binding + 0.7424 74.24%
Aromatase binding + 0.6009 60.09%
PPAR gamma + 0.7600 76.00%
Honey bee toxicity - 0.8060 80.60%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7110 71.10%

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 99.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.44% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.47% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.37% 90.08%
CHEMBL1978 P11511 Cytochrome P450 19A1 96.33% 91.76%
CHEMBL4072 P07858 Cathepsin B 95.01% 93.67%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.13% 82.38%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.34% 96.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.72% 97.25%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.65% 97.64%
CHEMBL1902 P62942 FK506-binding protein 1A 90.62% 97.05%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.62% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.50% 95.89%
CHEMBL3837 P07711 Cathepsin L 87.66% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.33% 93.00%
CHEMBL228 P31645 Serotonin transporter 86.89% 95.51%
CHEMBL1951 P21397 Monoamine oxidase A 86.83% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.76% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.20% 93.03%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 85.59% 96.42%
CHEMBL221 P23219 Cyclooxygenase-1 85.43% 90.17%
CHEMBL3524 P56524 Histone deacetylase 4 85.30% 92.97%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.80% 86.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.02% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.95% 99.23%
CHEMBL1949 P62937 Cyclophilin A 81.45% 98.57%

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 162864643
LOTUS LTS0265838
wikiData Q105027699