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3-Benzyl-16-butan-2-yl-7,12,17-trimethyl-13-pent-4-ynyl-6,9-di(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 af3b8db5-e827-4053-9087-7c1e65d2cacf
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-benzyl-16-butan-2-yl-7,12,17-trimethyl-13-pent-4-ynyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
SMILES (Canonical) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)N1C)CC3=CC=CC=C3)C(C)C)C)C(C)C)C)CCCC#C
SMILES (Isomeric) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)N1C)CC3=CC=CC=C3)C(C)C)C)C(C)C)C)CCCC#C
InChI InChI=1S/C41H60N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)43(9)34(26(5)6)40(50)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)44(10)35(27(7)12-2)41(51)52-31/h1,14,16-17,19-20,25-28,30-35H,12-13,15,18,21-24H2,2-10H3,(H,42,46)
InChI Key SIPGTUASFOQAQV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60N4O8
Molecular Weight 736.90 g/mol
Exact Mass 736.44111488 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Benzyl-16-butan-2-yl-7,12,17-trimethyl-13-pent-4-ynyl-6,9-di(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 + 0.6660 66.60%
Caco-2 - 0.8102 81.02%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.4295 42.95%
OATP2B1 inhibitior + 0.5775 57.75%
OATP1B1 inhibitior + 0.8351 83.51%
OATP1B3 inhibitior + 0.9107 91.07%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9618 96.18%
P-glycoprotein inhibitior + 0.8141 81.41%
P-glycoprotein substrate + 0.8063 80.63%
CYP3A4 substrate + 0.6902 69.02%
CYP2C9 substrate + 0.5779 57.79%
CYP2D6 substrate - 0.8156 81.56%
CYP3A4 inhibition - 0.8008 80.08%
CYP2C9 inhibition - 0.7889 78.89%
CYP2C19 inhibition - 0.7170 71.70%
CYP2D6 inhibition - 0.9004 90.04%
CYP1A2 inhibition - 0.8673 86.73%
CYP2C8 inhibition + 0.6479 64.79%
CYP inhibitory promiscuity - 0.9173 91.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6414 64.14%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9245 92.45%
Skin irritation - 0.8041 80.41%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6927 69.27%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5569 55.69%
skin sensitisation - 0.8889 88.89%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7358 73.58%
Acute Oral Toxicity (c) III 0.7348 73.48%
Estrogen receptor binding + 0.8042 80.42%
Androgen receptor binding + 0.7165 71.65%
Thyroid receptor binding + 0.5706 57.06%
Glucocorticoid receptor binding + 0.7340 73.40%
Aromatase binding + 0.5844 58.44%
PPAR gamma + 0.7578 75.78%
Honey bee toxicity - 0.7897 78.97%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9282 92.82%

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 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.79% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.28% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.04% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.95% 90.08%
CHEMBL1978 P11511 Cytochrome P450 19A1 93.95% 91.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.70% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.95% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.55% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.43% 97.64%
CHEMBL3837 P07711 Cathepsin L 91.93% 96.61%
CHEMBL1902 P62942 FK506-binding protein 1A 91.50% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.62% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.30% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.55% 97.09%
CHEMBL228 P31645 Serotonin transporter 86.99% 95.51%
CHEMBL3524 P56524 Histone deacetylase 4 86.72% 92.97%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.71% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.23% 94.75%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.20% 92.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.96% 94.66%
CHEMBL221 P23219 Cyclooxygenase-1 85.85% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.37% 93.03%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.32% 99.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.78% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.33% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.15% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 80.23% 94.73%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 80.22% 96.42%

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.
There are no matching plants.

Cross-Links

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PubChem 163045286
LOTUS LTS0090241
wikiData Q104197331