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(2,9-Diacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate

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 3e7d9468-4032-4815-9b68-296b8e926ec3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name (2,9-diacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate
SMILES (Canonical) CC1C(=O)OC2C13C(C4C(C(CCC45CO5)OC(=O)C)(C(CC(O3)(C(=C)C2Cl)O)OC(=O)C)C)OC(=O)C
SMILES (Isomeric) CC1C(=O)OC2C13C(C4C(C(CCC45CO5)OC(=O)C)(C(CC(O3)(C(=C)C2Cl)O)OC(=O)C)C)OC(=O)C
InChI InChI=1S/C26H33ClO11/c1-11-18(27)20-26(12(2)22(31)37-20)21(36-15(5)30)19-23(6,17(35-14(4)29)9-25(11,32)38-26)16(34-13(3)28)7-8-24(19)10-33-24/h12,16-21,32H,1,7-10H2,2-6H3
InChI Key MTXDFWIKFUYZCA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H33ClO11
Molecular Weight 557.00 g/mol
Exact Mass 556.1711396 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.55
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2,9-Diacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9829 98.29%
Caco-2 - 0.7442 74.42%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7186 71.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior + 0.8893 88.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.4920 49.20%
P-glycoprotein inhibitior + 0.7093 70.93%
P-glycoprotein substrate - 0.5503 55.03%
CYP3A4 substrate + 0.7079 70.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8695 86.95%
CYP3A4 inhibition - 0.8498 84.98%
CYP2C9 inhibition - 0.8214 82.14%
CYP2C19 inhibition - 0.8555 85.55%
CYP2D6 inhibition - 0.9012 90.12%
CYP1A2 inhibition - 0.7674 76.74%
CYP2C8 inhibition + 0.5195 51.95%
CYP inhibitory promiscuity - 0.9386 93.86%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8938 89.38%
Carcinogenicity (trinary) Non-required 0.4726 47.26%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.5839 58.39%
Skin corrosion - 0.9010 90.10%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4423 44.23%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5947 59.47%
skin sensitisation - 0.8121 81.21%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.8984 89.84%
Acute Oral Toxicity (c) III 0.5318 53.18%
Estrogen receptor binding + 0.8326 83.26%
Androgen receptor binding + 0.6790 67.90%
Thyroid receptor binding + 0.5810 58.10%
Glucocorticoid receptor binding + 0.7557 75.57%
Aromatase binding + 0.7174 71.74%
PPAR gamma + 0.7522 75.22%
Honey bee toxicity - 0.7014 70.14%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5750 57.50%
Fish aquatic toxicity + 0.9902 99.02%

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 89.65% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.96% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.24% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.20% 82.69%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.26% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.24% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.23% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.99% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.90% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 86.02% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.41% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.64% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.61% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.45% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.37% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.21% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.21% 97.28%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.68% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.64% 93.03%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.08% 94.42%
CHEMBL5255 O00206 Toll-like receptor 4 81.97% 92.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.45% 95.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.36% 98.75%

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 73238398
LOTUS LTS0066285
wikiData Q105171944