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[(1R,2S,3R,4R,7R,8S,10R,13S,14R,15R,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-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 afe026c9-7a33-4dea-89d8-0abc8665e145
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(1R,2S,3R,4R,7R,8S,10R,13S,14R,15R,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate
SMILES (Canonical) CC1C(=O)OC2C1(C(C3C(C(CCC4(C2O4)C)OC(=O)C)(C(CCC35CO5)OC(=O)C)C)OC(=O)C)O
SMILES (Isomeric) C[C@H]1C(=O)O[C@H]2[C@@]1([C@H]([C@H]3[C@@]([C@H](CC[C@@]4([C@H]2O4)C)OC(=O)C)([C@@H](CC[C@@]35CO5)OC(=O)C)C)OC(=O)C)O
InChI InChI=1S/C26H36O11/c1-12-22(30)36-21-20-23(5,37-20)9-7-16(33-13(2)27)24(6)17(34-14(3)28)8-10-25(11-32-25)18(24)19(26(12,21)31)35-15(4)29/h12,16-21,31H,7-11H2,1-6H3/t12-,16-,17+,18-,19-,20-,21+,23+,24-,25+,26+/m0/s1
InChI Key BLEPLMPWNFVRAZ-PRKSRYAFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H36O11
Molecular Weight 524.60 g/mol
Exact Mass 524.22576196 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.21
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 [(1R,2S,3R,4R,7R,8S,10R,13S,14R,15R,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-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 + 0.9615 96.15%
Caco-2 - 0.6713 67.13%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7960 79.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8973 89.73%
OATP1B3 inhibitior + 0.9596 95.96%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7314 73.14%
P-glycoprotein inhibitior + 0.7323 73.23%
P-glycoprotein substrate - 0.6524 65.24%
CYP3A4 substrate + 0.6702 67.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8645 86.45%
CYP3A4 inhibition - 0.8111 81.11%
CYP2C9 inhibition - 0.8607 86.07%
CYP2C19 inhibition - 0.9104 91.04%
CYP2D6 inhibition - 0.9610 96.10%
CYP1A2 inhibition - 0.8139 81.39%
CYP2C8 inhibition - 0.6645 66.45%
CYP inhibitory promiscuity - 0.9819 98.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5837 58.37%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.6451 64.51%
Skin corrosion - 0.8869 88.69%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5888 58.88%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5092 50.92%
skin sensitisation - 0.8744 87.44%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.8419 84.19%
Acute Oral Toxicity (c) III 0.4960 49.60%
Estrogen receptor binding + 0.8704 87.04%
Androgen receptor binding + 0.6777 67.77%
Thyroid receptor binding + 0.5578 55.78%
Glucocorticoid receptor binding + 0.7327 73.27%
Aromatase binding + 0.6397 63.97%
PPAR gamma + 0.7249 72.49%
Honey bee toxicity - 0.6788 67.88%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5150 51.50%
Fish aquatic toxicity + 0.9385 93.85%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.56% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.76% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.47% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.42% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.87% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 88.31% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.42% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.25% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.02% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.65% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.04% 92.94%
CHEMBL2581 P07339 Cathepsin D 84.70% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.33% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.95% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 82.88% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.69% 100.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.82% 94.42%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.57% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.38% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.16% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.57% 95.89%

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 162928840
LOTUS LTS0039801
wikiData Q104937943