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(2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-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 7d44c1f0-1ef5-4d31-bf47-c72441f9bdb0
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-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) CCCC1C(C(=O)OC(C(=O)N(C(C(=O)N(C(C(=O)NC(C2=NC(=CS2)C(=O)N1)C)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C)C)C
SMILES (Isomeric) CCC[C@@H]1[C@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C2=NC(=CS2)C(=O)N1)C)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C)C)C
InChI InChI=1S/C36H45N5O7S/c1-7-11-27-21(2)36(47)48-23(4)34(45)41(6)30(19-25-14-16-26(42)17-15-25)35(46)40(5)29(18-24-12-9-8-10-13-24)32(44)37-22(3)33-39-28(20-49-33)31(43)38-27/h8-10,12-17,20-23,27,29-30,42H,7,11,18-19H2,1-6H3,(H,37,44)(H,38,43)/t21-,22+,23+,27-,29+,30+/m1/s1
InChI Key PETFICLABWDIHU-OTYHWCEUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H45N5O7S
Molecular Weight 691.80 g/mol
Exact Mass 691.30396997 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.65
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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SCHEMBL16431240

2D Structure

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2D Structure of (2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-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 + 0.6191 61.91%
Caco-2 - 0.8018 80.18%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.3589 35.89%
OATP2B1 inhibitior + 0.7194 71.94%
OATP1B1 inhibitior + 0.7818 78.18%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.9409 94.09%
P-glycoprotein inhibitior + 0.8408 84.08%
P-glycoprotein substrate + 0.7582 75.82%
CYP3A4 substrate + 0.6643 66.43%
CYP2C9 substrate - 0.6084 60.84%
CYP2D6 substrate - 0.8645 86.45%
CYP3A4 inhibition + 0.5204 52.04%
CYP2C9 inhibition - 0.6347 63.47%
CYP2C19 inhibition - 0.6076 60.76%
CYP2D6 inhibition - 0.8398 83.98%
CYP1A2 inhibition - 0.8110 81.10%
CYP2C8 inhibition + 0.7813 78.13%
CYP inhibitory promiscuity - 0.6746 67.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5837 58.37%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9383 93.83%
Skin irritation - 0.7703 77.03%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6815 68.15%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5642 56.42%
skin sensitisation - 0.8481 84.81%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7646 76.46%
Acute Oral Toxicity (c) III 0.6443 64.43%
Estrogen receptor binding + 0.8068 80.68%
Androgen receptor binding + 0.7832 78.32%
Thyroid receptor binding + 0.6456 64.56%
Glucocorticoid receptor binding + 0.7278 72.78%
Aromatase binding - 0.4851 48.51%
PPAR gamma + 0.7432 74.32%
Honey bee toxicity - 0.8200 82.00%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9451 94.51%

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 99.40% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.47% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.19% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.17% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.83% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.25% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.98% 97.64%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.21% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.07% 90.08%
CHEMBL3891 P07384 Calpain 1 88.04% 93.04%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.07% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.78% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.70% 97.25%
CHEMBL1949 P62937 Cyclophilin A 84.27% 98.57%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.20% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.34% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 80.83% 94.73%
CHEMBL1952 P04818 Thymidylate synthase 80.75% 93.53%

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 10941492
LOTUS LTS0039476
wikiData Q105207337