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(2S,5S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-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 1edd8223-f8ce-48b7-b6df-a299228b30f2
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,5S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H45N5O7S/c1-9-10-23-18(4)32(43)44-20(6)30(41)36(7)25(15-21-11-13-22(38)14-12-21)31(42)37(8)26(17(2)3)28(40)33-19(5)29-35-24(16-45-29)27(39)34-23/h11-14,16-20,23,25-26,38H,9-10,15H2,1-8H3,(H,33,40)(H,34,39)/t18-,19+,20+,23-,25?,26+/m1/s1
InChI Key GGYQVLOCMGQKAQ-RJKFGBTCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C32H45N5O7S
Molecular Weight 643.80 g/mol
Exact Mass 643.30396997 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.06
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,5S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6052 60.52%
Caco-2 - 0.8038 80.38%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.3362 33.62%
OATP2B1 inhibitior + 0.7152 71.52%
OATP1B1 inhibitior + 0.7941 79.41%
OATP1B3 inhibitior + 0.9248 92.48%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.8706 87.06%
P-glycoprotein inhibitior + 0.8107 81.07%
P-glycoprotein substrate + 0.7891 78.91%
CYP3A4 substrate + 0.6627 66.27%
CYP2C9 substrate - 0.6084 60.84%
CYP2D6 substrate - 0.8645 86.45%
CYP3A4 inhibition - 0.6467 64.67%
CYP2C9 inhibition - 0.7284 72.84%
CYP2C19 inhibition - 0.6843 68.43%
CYP2D6 inhibition - 0.8753 87.53%
CYP1A2 inhibition - 0.7893 78.93%
CYP2C8 inhibition + 0.6958 69.58%
CYP inhibitory promiscuity - 0.8405 84.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9358 93.58%
Skin irritation - 0.7644 76.44%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis + 0.5363 53.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4491 44.91%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5517 55.17%
skin sensitisation - 0.8324 83.24%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8137 81.37%
Acute Oral Toxicity (c) III 0.6296 62.96%
Estrogen receptor binding + 0.7807 78.07%
Androgen receptor binding + 0.7471 74.71%
Thyroid receptor binding + 0.6295 62.95%
Glucocorticoid receptor binding + 0.7615 76.15%
Aromatase binding + 0.5760 57.60%
PPAR gamma + 0.7154 71.54%
Honey bee toxicity - 0.8107 81.07%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9351 93.51%

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 99.33% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.64% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.62% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.36% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.26% 90.08%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.05% 93.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.75% 94.45%
CHEMBL1949 P62937 Cyclophilin A 93.52% 98.57%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.84% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.24% 90.71%
CHEMBL2996 Q05655 Protein kinase C delta 88.57% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.90% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.77% 96.90%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.73% 93.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.39% 86.33%
CHEMBL4072 P07858 Cathepsin B 84.37% 93.67%
CHEMBL3891 P07384 Calpain 1 83.88% 93.04%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.74% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 83.14% 98.03%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.13% 85.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.87% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.52% 95.56%

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 139583605
LOTUS LTS0107646
wikiData Q75064480