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(1S,2S,4S,5R,6S,10S,11R,12E,14E,25R,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-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 7a944046-c0ad-4e57-9357-240e0e8a7d51
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (1S,2S,4S,5R,6S,10S,11R,12E,14E,25R,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H46ClN3O12/c1-18-10-9-11-26(49-8)36(47)16-24(50-33(45)38-36)19(2)30-35(5,52-30)27-15-28(42)40(22-13-21(12-18)14-23(48-7)29(22)37)17-25(41)34(4,46)32(44)39(6)20(3)31(43)51-27/h9-11,13-14,19-20,24,26-27,30,46-47H,12,15-17H2,1-8H3,(H,38,45)/b11-9+,18-10+/t19-,20+,24+,26-,27+,30+,34-,35+,36+/m1/s1
InChI Key SACVYYUVECPLJH-GNPXLHQYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H46ClN3O12
Molecular Weight 748.20 g/mol
Exact Mass 747.2770016 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.22
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,4S,5R,6S,10S,11R,12E,14E,25R,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9544 95.44%
Caco-2 - 0.8240 82.40%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4769 47.69%
OATP2B1 inhibitior - 0.5776 57.76%
OATP1B1 inhibitior + 0.8505 85.05%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9945 99.45%
P-glycoprotein inhibitior + 0.8081 80.81%
P-glycoprotein substrate + 0.8119 81.19%
CYP3A4 substrate + 0.7408 74.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8528 85.28%
CYP3A4 inhibition - 0.8755 87.55%
CYP2C9 inhibition - 0.8199 81.99%
CYP2C19 inhibition - 0.7963 79.63%
CYP2D6 inhibition - 0.8894 88.94%
CYP1A2 inhibition - 0.8290 82.90%
CYP2C8 inhibition + 0.7047 70.47%
CYP inhibitory promiscuity - 0.8330 83.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.4338 43.38%
Eye corrosion - 0.9817 98.17%
Eye irritation - 0.9221 92.21%
Skin irritation - 0.7596 75.96%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6568 65.68%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8414 84.14%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7719 77.19%
Acute Oral Toxicity (c) III 0.5735 57.35%
Estrogen receptor binding + 0.8365 83.65%
Androgen receptor binding + 0.7608 76.08%
Thyroid receptor binding + 0.6740 67.40%
Glucocorticoid receptor binding + 0.8260 82.60%
Aromatase binding + 0.6701 67.01%
PPAR gamma + 0.8121 81.21%
Honey bee toxicity - 0.6539 65.39%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9910 99.10%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.46% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.92% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.48% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.47% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.36% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.93% 85.14%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 94.25% 97.31%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.63% 93.40%
CHEMBL1914 P06276 Butyrylcholinesterase 91.50% 95.00%
CHEMBL4208 P20618 Proteasome component C5 90.24% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.06% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.82% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 88.73% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.91% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 87.51% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 85.41% 94.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.31% 96.21%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.06% 91.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.95% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.68% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.62% 96.90%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 81.73% 96.00%
CHEMBL3820 P35557 Hexokinase type IV 81.66% 91.96%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.57% 97.09%
CHEMBL217 P14416 Dopamine D2 receptor 81.40% 95.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.32% 90.71%
CHEMBL4040 P28482 MAP kinase ERK2 80.74% 83.82%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.60% 97.56%

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.
Gymnosporia buchananii

Cross-Links

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PubChem 163193720
LOTUS LTS0009087
wikiData Q105248781