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(3R,6R,9S,12R,13R,16S,19S)-3-benzyl-16-[(2R)-butan-2-yl]-7,12-dimethyl-13-pent-4-enyl-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 f660a55c-9396-45e0-a7a0-6a20f8e94640
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,6R,9S,12R,13R,16S,19S)-3-benzyl-16-[(2R)-butan-2-yl]-7,12-dimethyl-13-pent-4-enyl-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)
SMILES (Isomeric)
InChI InChI=1S/C40H60N4O8/c1-10-12-14-21-30-27(8)35(45)41-32(24(3)4)38(48)43(9)34(25(5)6)40(50)52-31(23-28-18-15-13-16-19-28)37(47)44-22-17-20-29(44)36(46)42-33(26(7)11-2)39(49)51-30/h10,13,15-16,18-19,24-27,29-34H,1,11-12,14,17,20-23H2,2-9H3,(H,41,45)(H,42,46)/t26-,27-,29+,30-,31-,32+,33+,34-/m1/s1
InChI Key IDJQDBKNSIDYDH-LKFWHAHWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H60N4O8
Molecular Weight 724.90 g/mol
Exact Mass 724.44111488 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 4.20
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,6R,9S,12R,13R,16S,19S)-3-benzyl-16-[(2R)-butan-2-yl]-7,12-dimethyl-13-pent-4-enyl-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 + 0.7966 79.66%
Caco-2 - 0.8290 82.90%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4487 44.87%
OATP2B1 inhibitior + 0.5742 57.42%
OATP1B1 inhibitior + 0.8292 82.92%
OATP1B3 inhibitior + 0.8958 89.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9558 95.58%
P-glycoprotein inhibitior + 0.8007 80.07%
P-glycoprotein substrate + 0.8091 80.91%
CYP3A4 substrate + 0.6918 69.18%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.8192 81.92%
CYP3A4 inhibition - 0.6096 60.96%
CYP2C9 inhibition - 0.8374 83.74%
CYP2C19 inhibition - 0.8009 80.09%
CYP2D6 inhibition - 0.9066 90.66%
CYP1A2 inhibition - 0.8940 89.40%
CYP2C8 inhibition + 0.6309 63.09%
CYP inhibitory promiscuity - 0.9382 93.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5923 59.23%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9259 92.59%
Skin irritation - 0.7836 78.36%
Skin corrosion - 0.9194 91.94%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6477 64.77%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8834 88.34%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6890 68.90%
Acute Oral Toxicity (c) III 0.7054 70.54%
Estrogen receptor binding + 0.8073 80.73%
Androgen receptor binding + 0.7024 70.24%
Thyroid receptor binding + 0.5455 54.55%
Glucocorticoid receptor binding + 0.7176 71.76%
Aromatase binding + 0.5713 57.13%
PPAR gamma + 0.8060 80.60%
Honey bee toxicity - 0.7571 75.71%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9808 98.08%

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 99.80% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.93% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.56% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.51% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.92% 96.31%
CHEMBL1902 P62942 FK506-binding protein 1A 94.56% 97.05%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.62% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.57% 82.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.32% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.21% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 93.20% 92.97%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.17% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.86% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 90.09% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.12% 93.03%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.03% 94.66%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.51% 94.45%
CHEMBL321 P14780 Matrix metalloproteinase 9 86.94% 92.12%
CHEMBL1978 P11511 Cytochrome P450 19A1 86.65% 91.76%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.56% 99.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.51% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.18% 96.47%
CHEMBL1949 P62937 Cyclophilin A 80.16% 98.57%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.15% 96.25%

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 162945742
LOTUS LTS0026651
wikiData Q105111396