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[(1S,2S,3S,5R,7S,8R,11R,12R,13R,14S,15R,16S,17S,19R)-13-acetyloxy-7-chloro-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl] butanoate

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 01b6eb99-78ec-4721-b55a-7e8da52b2b61
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1S,2S,3S,5R,7S,8R,11R,12R,13R,14S,15R,16S,17S,19R)-13-acetyloxy-7-chloro-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl] butanoate
SMILES (Canonical) CCCC(=O)OC1C(C2C(C3(C(C(=O)OC3C(C(=C)C4C(O4)C(C2(C5C1O5)C)O)Cl)C)O)OC(=O)C)C
SMILES (Isomeric) CCCC(=O)O[C@H]1[C@@H]([C@@H]2[C@H]([C@@]3([C@H](C(=O)O[C@H]3[C@H](C(=C)[C@@H]4[C@@H](O4)[C@H]([C@]2([C@@H]5[C@H]1O5)C)O)Cl)C)O)OC(=O)C)C
InChI InChI=1S/C26H35ClO10/c1-7-8-13(29)34-16-9(2)14-21(33-12(5)28)26(32)11(4)24(31)37-22(26)15(27)10(3)17-18(35-17)20(30)25(14,6)23-19(16)36-23/h9,11,14-23,30,32H,3,7-8H2,1-2,4-6H3/t9-,11+,14-,15+,16+,17-,18-,19+,20-,21-,22+,23+,25+,26-/m1/s1
InChI Key OTELLKVQFOZXJO-UCJAVDAZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H35ClO10
Molecular Weight 543.00 g/mol
Exact Mass 542.1918750 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.27
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3S,5R,7S,8R,11R,12R,13R,14S,15R,16S,17S,19R)-13-acetyloxy-7-chloro-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl] butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9798 97.98%
Caco-2 - 0.7971 79.71%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5882 58.82%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7798 77.98%
OATP1B3 inhibitior + 0.8858 88.58%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7628 76.28%
P-glycoprotein inhibitior + 0.6250 62.50%
P-glycoprotein substrate + 0.5992 59.92%
CYP3A4 substrate + 0.7086 70.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.5964 59.64%
CYP2C9 inhibition - 0.7270 72.70%
CYP2C19 inhibition - 0.7619 76.19%
CYP2D6 inhibition - 0.8818 88.18%
CYP1A2 inhibition - 0.7978 79.78%
CYP2C8 inhibition + 0.5171 51.71%
CYP inhibitory promiscuity - 0.7883 78.83%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8544 85.44%
Carcinogenicity (trinary) Danger 0.5187 51.87%
Eye corrosion - 0.9795 97.95%
Eye irritation - 0.9183 91.83%
Skin irritation - 0.6673 66.73%
Skin corrosion - 0.8830 88.30%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6613 66.13%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation - 0.7625 76.25%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.7340 73.40%
Acute Oral Toxicity (c) III 0.4971 49.71%
Estrogen receptor binding + 0.6645 66.45%
Androgen receptor binding + 0.6157 61.57%
Thyroid receptor binding - 0.5192 51.92%
Glucocorticoid receptor binding + 0.6299 62.99%
Aromatase binding + 0.6441 64.41%
PPAR gamma + 0.6668 66.68%
Honey bee toxicity - 0.6034 60.34%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9861 98.61%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.72% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.69% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.70% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 90.31% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.21% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.20% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 85.65% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.33% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 85.25% 97.79%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.02% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.20% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 83.77% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.72% 89.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.09% 82.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.90% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.66% 85.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.21% 97.36%
CHEMBL340 P08684 Cytochrome P450 3A4 80.97% 91.19%

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 101117917
LOTUS LTS0264490
wikiData Q105199541