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(8S,15S,21S,24S)-15-[(2R)-butan-2-yl]-4,8-dimethyl-24-propan-2-yl-3,10-dioxa-26-thia-7,14,17,23,28,29,30-heptazapentacyclo[23.2.1.12,5.19,12.017,21]triaconta-1(27),2(30),4,9(29),11,25(28)-hexaene-6,13,16,22-tetrone

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 60206e08-bae0-4577-bc53-5a2afaf3e4dc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (8S,15S,21S,24S)-15-[(2R)-butan-2-yl]-4,8-dimethyl-24-propan-2-yl-3,10-dioxa-26-thia-7,14,17,23,28,29,30-heptazapentacyclo[23.2.1.12,5.19,12.017,21]triaconta-1(27),2(30),4,9(29),11,25(28)-hexaene-6,13,16,22-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H37N7O6S/c1-7-14(4)21-29(40)36-10-8-9-19(36)24(38)33-20(13(2)3)28-32-18(12-43-28)27-35-22(16(6)42-27)25(39)30-15(5)26-31-17(11-41-26)23(37)34-21/h11-15,19-21H,7-10H2,1-6H3,(H,30,39)(H,33,38)(H,34,37)/t14-,15+,19+,20+,21+/m1/s1
InChI Key ZOJFOVAOHXYUBB-LYNWBYMPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H37N7O6S
Molecular Weight 611.70 g/mol
Exact Mass 611.25260310 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.55
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8S,15S,21S,24S)-15-[(2R)-butan-2-yl]-4,8-dimethyl-24-propan-2-yl-3,10-dioxa-26-thia-7,14,17,23,28,29,30-heptazapentacyclo[23.2.1.12,5.19,12.017,21]triaconta-1(27),2(30),4,9(29),11,25(28)-hexaene-6,13,16,22-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7530 75.30%
Caco-2 - 0.8147 81.47%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5091 50.91%
OATP2B1 inhibitior - 0.7095 70.95%
OATP1B1 inhibitior + 0.8430 84.30%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.5802 58.02%
P-glycoprotein inhibitior + 0.7605 76.05%
P-glycoprotein substrate + 0.7402 74.02%
CYP3A4 substrate + 0.6637 66.37%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition - 0.7099 70.99%
CYP2C9 inhibition - 0.6837 68.37%
CYP2C19 inhibition - 0.6225 62.25%
CYP2D6 inhibition - 0.8794 87.94%
CYP1A2 inhibition - 0.6717 67.17%
CYP2C8 inhibition + 0.6289 62.89%
CYP inhibitory promiscuity - 0.8404 84.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6325 63.25%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9382 93.82%
Skin irritation - 0.7786 77.86%
Skin corrosion - 0.9180 91.80%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4150 41.50%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6076 60.76%
skin sensitisation - 0.8646 86.46%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5460 54.60%
Acute Oral Toxicity (c) III 0.6477 64.77%
Estrogen receptor binding + 0.7426 74.26%
Androgen receptor binding + 0.6744 67.44%
Thyroid receptor binding + 0.5977 59.77%
Glucocorticoid receptor binding + 0.6634 66.34%
Aromatase binding + 0.6581 65.81%
PPAR gamma + 0.6144 61.44%
Honey bee toxicity - 0.7469 74.69%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9119 91.19%

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 98.56% 98.95%
CHEMBL2243 O00519 Anandamide amidohydrolase 94.79% 97.53%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.70% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.07% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.00% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.21% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.87% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.79% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.76% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 90.47% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.18% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.07% 85.14%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.86% 99.18%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 89.32% 93.65%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.13% 82.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.41% 86.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.73% 98.33%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.73% 95.34%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.67% 98.05%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.36% 88.56%
CHEMBL3384 Q16512 Protein kinase N1 84.68% 80.71%
CHEMBL3691 Q13822 Autotaxin 84.65% 96.39%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.00% 97.25%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.99% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.85% 96.31%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.61% 86.00%
CHEMBL2443 P49862 Kallikrein 7 83.25% 94.00%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 83.16% 96.69%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.94% 97.47%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.54% 88.84%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.63% 95.56%
CHEMBL1801 P00747 Plasminogen 81.06% 92.44%

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 163106919
LOTUS LTS0035459
wikiData Q105380527